(3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H19N3O2 — CID 9260437

IUPAC(3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)Nc3ccc(CC#N)cc3)CC2=O)cc1
InChIInChI=1S/C20H19N3O2/c1-14-2-8-18(9-3-14)23-13-16(12-19(23)24)20(25)22-17-6-4-15(5-7-17)10-11-21/h2-9,16H,10,12-13H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyXYDKEJSKFZGZJL-INIZCTEOSA-N
MW333.39 g/mol
LogP3.05
Rot. Bonds4

About (3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9260437) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9260437
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)Nc3ccc(CC#N)cc3)CC2=O)cc1
InChIInChI=1S/C20H19N3O2/c1-14-2-8-18(9-3-14)23-13-16(12-19(23)24)20(25)22-17-6-4-15(5-7-17)10-11-21/h2-9,16H,10,12-13H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyXYDKEJSKFZGZJL-INIZCTEOSA-N
XLogP3.05
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(4-ethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 739797
(3R)-1-(4-ethylphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 680412
1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55596198
(3S)-1-(4-bromophenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1109935
N-(4-cyanophenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3620424
(3R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 974529
(3R)-N-(4-methylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 40977067
N-(4-methylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 17201834
1-(4-methylphenyl)-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide
CID 2963146
(3R)-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 880261
(3R)-N-(3-cyanophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9245456
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8954614

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 9260437) is (3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(CC#N)cc3)CC2=O)cc1.
What is the InChIKey of (3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XYDKEJSKFZGZJL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-14-2-8-18(9-3-14)23-13-16(12-19(23)24)20(25)22-17-6-4-15(5-7-17)10-11-21/h2-9,16H,10,12-13H2,1H3,(H,22,25)/t16-/m0/s1.
What are the key properties of (3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9260437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).