(3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C19H15ClFN3O2 — CID 167436510

IUPAC(3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESN#Cc1ccc([C@H](NC(=O)[C@@H]2CNC(=O)C2)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C19H15ClFN3O2/c20-15-7-13(5-6-16(15)21)18(12-3-1-11(9-22)2-4-12)24-19(26)14-8-17(25)23-10-14/h1-7,14,18H,8,10H2,(H,23,25)(H,24,26)/t14-,18-/m0/s1
InChIKeyJEWHBNCMVDYATN-KSSFIOAISA-N
MW371.80 g/mol
LogP2.69
Rot. Bonds4

About (3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 167436510) has the molecular formula C19H15ClFN3O2 and a molecular weight of 371.80 g/mol. Its IUPAC name is (3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID167436510
Molecular FormulaC19H15ClFN3O2
Molecular Weight371.80 g/mol
Exact Mass371.08
IUPAC Name(3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESN#Cc1ccc([C@H](NC(=O)[C@@H]2CNC(=O)C2)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C19H15ClFN3O2/c20-15-7-13(5-6-16(15)21)18(12-3-1-11(9-22)2-4-12)24-19(26)14-8-17(25)23-10-14/h1-7,14,18H,8,10H2,(H,23,25)(H,24,26)/t14-,18-/m0/s1
InChIKeyJEWHBNCMVDYATN-KSSFIOAISA-N
XLogP2.69
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 167436526
N-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 175380301
N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 166899012
(3S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 167436537
N-[1-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 78981822
N-[1-(4-chlorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 78982260
(4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(6-cyano-2-pyridinyl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 175417242
5-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 78981922
N-[1-(4-fluorophenyl)-2-methylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 78982142
(2S,4S)-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120625124
N-[4-cyano-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 83192689
N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119689120

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 167436510) is (3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide is N#Cc1ccc([C@H](NC(=O)[C@@H]2CNC(=O)C2)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of (3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JEWHBNCMVDYATN-KSSFIOAISA-N. The full InChI is InChI=1S/C19H15ClFN3O2/c20-15-7-13(5-6-16(15)21)18(12-3-1-11(9-22)2-4-12)24-19(26)14-8-17(25)23-10-14/h1-7,14,18H,8,10H2,(H,23,25)(H,24,26)/t14-,18-/m0/s1.
What are the key properties of (3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 371.80 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(S)-(3-chloro-4-fluorophenyl)-(4-cyanophenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 167436510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).