(4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one

C27H27N3O — CID 40513720

IUPAC(4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(Cn2c([C@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H27N3O/c1-18-8-10-21(11-9-18)16-30-25-7-5-4-6-24(25)28-27(30)22-15-26(31)29(17-22)23-13-19(2)12-20(3)14-23/h4-14,22H,15-17H2,1-3H3/t22-/m0/s1
InChIKeyHPMUMCBIQCXJDL-QFIPXVFZSA-N
MW409.53 g/mol
LogP5.53
Rot. Bonds4

About (4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40513720) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is (4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40513720
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name(4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(Cn2c([C@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H27N3O/c1-18-8-10-21(11-9-18)16-30-25-7-5-4-6-24(25)28-27(30)22-15-26(31)29(17-22)23-13-19(2)12-20(3)14-23/h4-14,22H,15-17H2,1-3H3/t22-/m0/s1
InChIKeyHPMUMCBIQCXJDL-QFIPXVFZSA-N
XLogP5.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-benzylbenzimidazol-2-yl)-1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 4754232
(4R)-1-(4-methylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40504930
(4S)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40728257
1-(3,5-dimethylphenyl)-4-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754257
(4S)-1-(3,5-dimethylphenyl)-4-(1-ethylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7136839
(4S)-4-(1-benzylbenzimidazol-2-yl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 40504936
(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-methylphenyl)-4-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40728245
(4R)-1-(3,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7080614
4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004024
(4R)-1-(3,5-dimethylphenyl)-4-[1-(2-methylpropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7080608

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40513720) is (4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(Cn2c([C@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)nc3ccccc32)cc1.
What is the InChIKey of (4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is HPMUMCBIQCXJDL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27N3O/c1-18-8-10-21(11-9-18)16-30-25-7-5-4-6-24(25)28-27(30)22-15-26(31)29(17-22)23-13-19(2)12-20(3)14-23/h4-14,22H,15-17H2,1-3H3/t22-/m0/s1.
What are the key properties of (4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 409.53 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(3,5-dimethylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40513720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).