(3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide

C32H32ClF4N3O2 — CID 149047279

IUPAC(3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2)C1c1ccc(CN2CCCC2C(F)(F)F)cc1
InChIInChI=1S/C32H32ClF4N3O2/c1-20-6-2-10-26(34)28(20)31(42)40-17-4-9-25(30(41)38-24-8-3-7-23(33)18-24)29(40)22-14-12-21(13-15-22)19-39-16-5-11-27(39)32(35,36)37/h2-3,6-8,10,12-15,18,25,27,29H,4-5,9,11,16-17,19H2,1H3,(H,38,41)/t25-,27?,29?/m0/s1
InChIKeyQJAIUSOHGYABKB-DAWPASITSA-N
MW602.07 g/mol
LogP7.55
Rot. Bonds6

About (3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide

(3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 149047279) has the molecular formula C32H32ClF4N3O2 and a molecular weight of 602.07 g/mol. Its IUPAC name is (3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide
PubChem CID149047279
Molecular FormulaC32H32ClF4N3O2
Molecular Weight602.07 g/mol
Exact Mass601.21
IUPAC Name(3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2)C1c1ccc(CN2CCCC2C(F)(F)F)cc1
InChIInChI=1S/C32H32ClF4N3O2/c1-20-6-2-10-26(34)28(20)31(42)40-17-4-9-25(30(41)38-24-8-3-7-23(33)18-24)29(40)22-14-12-21(13-15-22)19-39-16-5-11-27(39)32(35,36)37/h2-3,6-8,10,12-15,18,25,27,29H,4-5,9,11,16-17,19H2,1H3,(H,38,41)/t25-,27?,29?/m0/s1
InChIKeyQJAIUSOHGYABKB-DAWPASITSA-N
XLogP7.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.07
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide (CID 149047279) is (3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide is Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2)C1c1ccc(CN2CCCC2C(F)(F)F)cc1.
What is the InChIKey of (3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide?
The InChIKey is QJAIUSOHGYABKB-DAWPASITSA-N. The full InChI is InChI=1S/C32H32ClF4N3O2/c1-20-6-2-10-26(34)28(20)31(42)40-17-4-9-25(30(41)38-24-8-3-7-23(33)18-24)29(40)22-14-12-21(13-15-22)19-39-16-5-11-27(39)32(35,36)37/h2-3,6-8,10,12-15,18,25,27,29H,4-5,9,11,16-17,19H2,1H3,(H,38,41)/t25-,27?,29?/m0/s1.
What are the key properties of (3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide?
(3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 602.07 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chlorophenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 149047279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).