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[5-(4-{1-ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-1-butynyl)-phenyl]-propyl}-2-methyl-phenyl)-pyridin-3-yl]-acetic Acid Methyl Ester

HCID 57709136
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCC(CC)(c1ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2cncc(CC(=O)OC)c2)c(C)c1
InChIKey
SESYXRWPADCZDN-UHFFFAOYSA-N
Molecular formula
C32H31F6NO3
Average molar mass
591.6 g/mol

Names & identifiers

Preferred name
[5-(4-{1-ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-1-butynyl)-phenyl]-propyl}-2-methyl-phenyl)-pyridin-3-yl]-acetic Acid Methyl Ester
IUPAC
methyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate

Names & synonyms

[5-(4-{1-ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-1-butynyl)-phenyl]-propyl}-2-methyl-phenyl)-pyridin-3-yl]-acetic Acid Methyl EsterSCHEMBL1525430

Database identifiers

PubChem CID
57709136

Properties

Computed structural properties

XLogP
8.5
Topological polar surface area
59.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
10
Rotatable bonds
10
Heavy atoms
42
Formal charge
0
Complexity
964

Related reactions

4 records
New reaction record
HRID 546955 reaction equation
HRID 546955As productuspto-grants-2011_05
HRID 546956 reaction equation
HRID 546956As reactantuspto-grants-2011_05
HRID 667399 reaction equation
HRID 667399As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 676595 reaction equation
HRID 676595As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

Compound notes

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