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

C25H22ClN3O2 — CID 40836190

IUPAC(4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3)CC2=O)c1
InChIInChI=1S/C25H22ClN3O2/c1-31-21-6-4-5-20(14-21)28-16-18(13-24(28)30)25-27-22-7-2-3-8-23(22)29(25)15-17-9-11-19(26)12-10-17/h2-12,14,18H,13,15-16H2,1H3/t18-/m0/s1
InChIKeyNBUUMQWGGAJHQQ-SFHVURJKSA-N
MW431.92 g/mol
LogP5.27
Rot. Bonds5

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

(4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one (PubChem CID 40836190) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is (4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one
PubChem CID40836190
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC Name(4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3)CC2=O)c1
InChIInChI=1S/C25H22ClN3O2/c1-31-21-6-4-5-20(14-21)28-16-18(13-24(28)30)25-27-22-7-2-3-8-23(22)29(25)15-17-9-11-19(26)12-10-17/h2-12,14,18H,13,15-16H2,1H3/t18-/m0/s1
InChIKeyNBUUMQWGGAJHQQ-SFHVURJKSA-N
XLogP5.27
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004120
(4S)-1-(3-methoxyphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7011032
(4R)-1-(3-methoxyphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7011033
(4S)-1-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40792530
1-(4-chlorophenyl)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18889051
4-(1-benzylbenzimidazol-2-yl)-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 4242932
1-(3-methoxyphenyl)-4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4586861
(4S)-1-(4-ethylphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 35180053
(4R)-1-(4-methoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812436
(4R)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 40836236
(4S)-4-(1-benzylbenzimidazol-2-yl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 40698914
4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 18889226

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one (CID 40836190) is (4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one is COc1cccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccc(Cl)cc3)CC2=O)c1.
What is the InChIKey of (4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is NBUUMQWGGAJHQQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c1-31-21-6-4-5-20(14-21)28-16-18(13-24(28)30)25-27-22-7-2-3-8-23(22)29(25)15-17-9-11-19(26)12-10-17/h2-12,14,18H,13,15-16H2,1H3/t18-/m0/s1.
What are the key properties of (4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
(4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 431.92 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 40836190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).