4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C22H20ClN5O — CID 11069519

IUPAC4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C22H20ClN5O/c23-18-2-1-3-19(10-18)28-9-8-21(22(28)29)26-13-20-12-25-15-27(20)14-17-6-4-16(11-24)5-7-17/h1-7,10,12,15,21,26H,8-9,13-14H2/t21-/m0/s1
InChIKeyUXDWHSLPIYXEQA-NRFANRHFSA-N
MW405.89 g/mol
LogP3.35
Rot. Bonds6

About 4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 11069519) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID11069519
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C22H20ClN5O/c23-18-2-1-3-19(10-18)28-9-8-21(22(28)29)26-13-20-12-25-15-27(20)14-17-6-4-16(11-24)5-7-17/h1-7,10,12,15,21,26H,8-9,13-14H2/t21-/m0/s1
InChIKeyUXDWHSLPIYXEQA-NRFANRHFSA-N
XLogP3.35
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

L-778123
CID 216454
4-{[5-({[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
CID 9845018
4-{5-[(S)-2-Butyl-4-(3-chloro-phenyl)-5-oxo-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 10504242
4-[[5-[[[(4S)-2-(3-chlorophenyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 12017392
4-[[5-[[(2S)-2-butyl-4-(4-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 44445078
4-{5-[(2-Oxo-1-pyridin-3-yl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9799609
(S)-4-((5-(((1-benzyl-2-oxopyrrolidin-3-yl)(3-phenylpropyl)amino)methyl)-1H-imidazol-1-yl)methyl)benzonitrile
CID 9806118
4-(5-{[[1-(3-Chloro-benzyl)-2-oxo-pyrrolidin-3-yl]-(2-piperazin-1-yl-ethyl)-amino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9807068
4-{5-[(1-Benzyl-2-oxo-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9821510
4-(5-{[(1-Benzyl-2-oxo-pyrrolidin-3-yl)-propyl-amino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9823857
(S)-4-((5-(((3-aminopropyl)(1-benzyl-2-oxopyrrolidin-3-yl)amino)methyl)-1H-imidazol-1-yl)methyl)benzonitrile
CID 9824630
4-{5-[(2-Oxo-1-pyridin-4-yl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9842436

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 11069519) is 4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is UXDWHSLPIYXEQA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20ClN5O/c23-18-2-1-3-19(10-18)28-9-8-21(22(28)29)26-13-20-12-25-15-27(20)14-17-6-4-16(11-24)5-7-17/h1-7,10,12,15,21,26H,8-9,13-14H2/t21-/m0/s1.
What are the key properties of 4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 405.89 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11069519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).