benzoic acid (S)-1-{1-[4,6-dimethyl-2-(3-trifluoromethyl-phenyl)-pyrimidine-5-carbonyl]-piperidin-4-yl}-pyrrolidin-2-ylmethyl ester

HCID 66901643
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Basic information

Standard SMILES
Cc1nc(-c2cccc(C(F)(F)F)c2)nc(C)c1C(=O)N1CCC(N2CCC[C@H]2COC(=O)c2ccccc2)CC1
InChIKey
GWBRKMURGQIKEN-SANMLTNESA-N
Molecular formula
C31H33F3N4O3
Average molar mass
566.6 g/mol

Names & identifiers

Preferred name
benzoic acid (S)-1-{1-[4,6-dimethyl-2-(3-trifluoromethyl-phenyl)-pyrimidine-5-carbonyl]-piperidin-4-yl}-pyrrolidin-2-ylmethyl ester
IUPAC
[(2S)-1-[1-[4,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate

Names & synonyms

benzoic acid (S)-1-{1-[4,6-dimethyl-2-(3-trifluoromethyl-phenyl)-pyrimidine-5-carbonyl]-piperidin-4-yl}-pyrrolidin-2-ylmethyl esterSCHEMBL1085512

Database identifiers

PubChem CID
66901643

Properties

Computed structural properties

XLogP
5.7
Topological polar surface area
75.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
9
Rotatable bonds
7
Heavy atoms
41

Related reactions

1 records
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Compound notes

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