[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone

C27H26ClN3O — CID 118127486

IUPAC[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone
SMILESCc1ccc(-c2ccccc2C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(Cl)c(C)cc3[nH]2)cc1
InChIInChI=1S/C27H26ClN3O/c1-16-8-10-19(11-9-16)20-6-4-5-7-21(20)27(32)31-13-12-17(2)25(31)26-29-23-14-18(3)22(28)15-24(23)30-26/h4-11,14-15,17,25H,12-13H2,1-3H3,(H,29,30)/t17-,25-/m0/s1
InChIKeyFVSDPGVQXOJCRW-GKVSMKOHSA-N
MW443.98 g/mol
LogP6.72
Rot. Bonds3

About [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone

[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone (PubChem CID 118127486) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone
PubChem CID118127486
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC Name[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone
SMILESCc1ccc(-c2ccccc2C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(Cl)c(C)cc3[nH]2)cc1
InChIInChI=1S/C27H26ClN3O/c1-16-8-10-19(11-9-16)20-6-4-5-7-21(20)27(32)31-13-12-17(2)25(31)26-29-23-14-18(3)22(28)15-24(23)30-26/h4-11,14-15,17,25H,12-13H2,1-3H3,(H,29,30)/t17-,25-/m0/s1
InChIKeyFVSDPGVQXOJCRW-GKVSMKOHSA-N
XLogP6.72
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone?
The IUPAC name of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone (CID 118127486) is [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone.
What is the SMILES notation for [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone?
The canonical SMILES for [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone is Cc1ccc(-c2ccccc2C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(Cl)c(C)cc3[nH]2)cc1.
What is the InChIKey of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone?
The InChIKey is FVSDPGVQXOJCRW-GKVSMKOHSA-N. The full InChI is InChI=1S/C27H26ClN3O/c1-16-8-10-19(11-9-16)20-6-4-5-7-21(20)27(32)31-13-12-17(2)25(31)26-29-23-14-18(3)22(28)15-24(23)30-26/h4-11,14-15,17,25H,12-13H2,1-3H3,(H,29,30)/t17-,25-/m0/s1.
What are the key properties of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone?
[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone has a molecular weight of 443.98 g/mol, XLogP of 6.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-(4-methylphenyl)phenyl]methanone is sourced from PubChem (CID 118127486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).