[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone

C28H29N3O — CID 72694685

IUPAC[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone
SMILESCc1cccc(-c2ccccc2C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)ccc3[nH]2)c1
InChIInChI=1S/C28H29N3O/c1-18-9-7-10-21(17-18)22-11-5-6-12-23(22)26(32)31-16-8-15-28(31,4)27-29-24-14-13-19(2)20(3)25(24)30-27/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,29,30)/t28-/m0/s1
InChIKeyBQVAWCBKNUTDJG-NDEPHWFRSA-N
MW423.56 g/mol
LogP6.31
Rot. Bonds3

About [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone

[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone (PubChem CID 72694685) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone
PubChem CID72694685
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone
SMILESCc1cccc(-c2ccccc2C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)ccc3[nH]2)c1
InChIInChI=1S/C28H29N3O/c1-18-9-7-10-21(17-18)22-11-5-6-12-23(22)26(32)31-16-8-15-28(31,4)27-29-24-14-13-19(2)20(3)25(24)30-27/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,29,30)/t28-/m0/s1
InChIKeyBQVAWCBKNUTDJG-NDEPHWFRSA-N
XLogP6.31
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone
CID 118127044
[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone
CID 118127521
[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
CID 72695394
[2-(3-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 72695202
[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone
CID 118127942
[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118127754
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118127256
[2-(2-fluorophenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118127585
[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone
CID 118127099
2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one
CID 137037907
[2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118127033
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone
CID 72695098

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone?
The IUPAC name of [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone (CID 72694685) is [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone is Cc1cccc(-c2ccccc2C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)ccc3[nH]2)c1.
What is the InChIKey of [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone?
The InChIKey is BQVAWCBKNUTDJG-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29N3O/c1-18-9-7-10-21(17-18)22-11-5-6-12-23(22)26(32)31-16-8-15-28(31,4)27-29-24-14-13-19(2)20(3)25(24)30-27/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,29,30)/t28-/m0/s1.
What are the key properties of [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone?
[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone has a molecular weight of 423.56 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone is sourced from PubChem (CID 72694685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).