CAS 487051-12-7 N-(3-{1-[4-(3,4-Difluorophenoxy)benzyl]-4-piperidinyl}-4-methylphenyl)-2-methylpropanamide (HCID 16756754)

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Basic information

CAS: 487051-12-7
Standard SMILES: Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1
InChIKey: VMLZFUVIKCGATC-UHFFFAOYSA-N
Molecular formula: C29H32F2N2O2
Average molar mass: 478.6 g/mol
Monoisotopic mass: 478.24318459

Names & identifiers

Preferred name: N-(3-{1-[4-(3,4-Difluorophenoxy)benzyl]-4-piperidinyl}-4-methylphenyl)-2-methylpropanamide
IUPAC: N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
English name: N-[3-[1-[[4-(3,4-Difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methylpropanamidehydrochloride
Molecular formula: C29H32F2N2O2
Molecular weight: 478.57

Names & synonyms

SNAP-94847SNAP 94847487051-12-7N-(3-{1-[4-(3,4-DIFLUOROPHENOXY)BENZYL]-4-PIPERIDINYL}-4-METHYLPHENYL)-2-METHYLPROPANAMIDECHEMBL242004A1D6TN-(3-(1-(4-(3,4-difluorophenoxy)benzyl)piperidin-4-yl)-4-methylphenyl)isobutyramideN-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamideSNAP94847N-(3-{1-[4-(3,4-DIFLUOROPHENOXY)BENZYL]-4-PIPERIDINYL)-4-METHYLPHENYL)-2-METHYLPROPANAMIDESNAP-94847 hydrochlorideorb1689891

Show more names

SNAP-94847 >=98% (HPLC)SNAP 94847 hydrochlorideN-[3-(1-{[4-(3,4-difluorophenoxy)phenyl]methyl}piperidin-4-yl)-4-methylphenyl]-2-methylpropanamideN-[3-[1-[[4-(3,4-Difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methyl-propanamidePropanamide, N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methyl-N-[3-[1-[[4-(3,4-Difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methylpropanamidehydrochloride

Properties

Computed structural properties

XLogP: 6.3
Topological polar surface area: 41.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 35
Formal charge: 0
Complexity: 661

Physicochemical properties

storage temp.: Desiccate at RT
solubility: 20 mg/mL, · DMSO: soluble20mg/mL, clear
form: powder
color: white to beige
InChIKey: DEDUDFNRQKUBRH-UHFFFAOYSA-N
SMILES: Fc1c(ccc(c1)Oc2ccc(cc2)CN3CCC(CC3)c4c(ccc(c4)NC(=O)C(C)C)C)F.Cl
UNSPSC Code: 51111800 · 51111800
NACRES: 77 · NA.77
Symbol(GHS): 9 · GHS09
Signal word: Warning
Hazard statements: 410 · H410
Precautionary statements: 273 · P273-P501
Hazard Codes: N
Risk Statements: 50 · 50/53
Safety Statements: 60 · 60-61
RIDADR: 3077 · UN 3077 9 / PGIII
WGK Germany: 3 · 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.