(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one

C25H22ClN3O — CID 40698833

IUPAC(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3cccc(Cl)c3)CC2=O)c1
InChIInChI=1S/C25H22ClN3O/c1-17-6-4-9-21(12-17)28-16-19(14-24(28)30)25-27-22-10-2-3-11-23(22)29(25)15-18-7-5-8-20(26)13-18/h2-13,19H,14-16H2,1H3/t19-/m0/s1
InChIKeyZCCINXBPDATDKV-IBGZPJMESA-N
MW415.92 g/mol
LogP5.57
Rot. Bonds4

About (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one

(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (PubChem CID 40698833) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
PubChem CID40698833
Molecular FormulaC25H22ClN3O
Molecular Weight415.92 g/mol
Exact Mass415.15
IUPAC Name(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3cccc(Cl)c3)CC2=O)c1
InChIInChI=1S/C25H22ClN3O/c1-17-6-4-9-21(12-17)28-16-19(14-24(28)30)25-27-22-10-2-3-11-23(22)29(25)15-18-7-5-8-20(26)13-18/h2-13,19H,14-16H2,1H3/t19-/m0/s1
InChIKeyZCCINXBPDATDKV-IBGZPJMESA-N
XLogP5.57
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(1-benzylbenzimidazol-2-yl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 40504936
1-(3,5-dimethylphenyl)-4-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754257
(4S)-1-(3-methylphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7010817
4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004024
(4S)-1-(4-methylphenyl)-4-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40728245
4-(1-benzylbenzimidazol-2-yl)-1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 4754232
1-(3-chlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004120
4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 18889226
(4R)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 35179994
1-(3-chlorophenyl)-4-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18889228
(4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40513720
(4S)-4-(1-benzylbenzimidazol-2-yl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 40698914

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (CID 40698833) is (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is Cc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3cccc(Cl)c3)CC2=O)c1.
What is the InChIKey of (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The InChIKey is ZCCINXBPDATDKV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22ClN3O/c1-17-6-4-9-21(12-17)28-16-19(14-24(28)30)25-27-22-10-2-3-11-23(22)29(25)15-18-7-5-8-20(26)13-18/h2-13,19H,14-16H2,1H3/t19-/m0/s1.
What are the key properties of (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one has a molecular weight of 415.92 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 40698833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).