[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone

C28H28FN3O — CID 72695394

IUPAC[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
SMILESCc1ccc(-c2cccc(F)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3[nH]2)c1
InChIInChI=1S/C28H28FN3O/c1-17-9-10-22(20-7-5-8-21(29)16-20)23(13-17)26(33)32-12-6-11-28(32,4)27-30-24-14-18(2)19(3)15-25(24)31-27/h5,7-10,13-16H,6,11-12H2,1-4H3,(H,30,31)/t28-/m0/s1
InChIKeyUEFZDHYPRDHDRC-NDEPHWFRSA-N
MW441.55 g/mol
LogP6.45
Rot. Bonds3

About [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone

[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone (PubChem CID 72695394) has the molecular formula C28H28FN3O and a molecular weight of 441.55 g/mol. Its IUPAC name is [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
PubChem CID72695394
Molecular FormulaC28H28FN3O
Molecular Weight441.55 g/mol
Exact Mass441.22
IUPAC Name[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
SMILESCc1ccc(-c2cccc(F)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3[nH]2)c1
InChIInChI=1S/C28H28FN3O/c1-17-9-10-22(20-7-5-8-21(29)16-20)23(13-17)26(33)32-12-6-11-28(32,4)27-30-24-14-18(2)19(3)15-25(24)31-27/h5,7-10,13-16H,6,11-12H2,1-4H3,(H,30,31)/t28-/m0/s1
InChIKeyUEFZDHYPRDHDRC-NDEPHWFRSA-N
XLogP6.45
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
The IUPAC name of [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone (CID 72695394) is [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone.
What is the SMILES notation for [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
The canonical SMILES for [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone is Cc1ccc(-c2cccc(F)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(C)c(C)cc3[nH]2)c1.
What is the InChIKey of [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
The InChIKey is UEFZDHYPRDHDRC-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28FN3O/c1-17-9-10-22(20-7-5-8-21(29)16-20)23(13-17)26(33)32-12-6-11-28(32,4)27-30-24-14-18(2)19(3)15-25(24)31-27/h5,7-10,13-16H,6,11-12H2,1-4H3,(H,30,31)/t28-/m0/s1.
What are the key properties of [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone?
[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone has a molecular weight of 441.55 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 72695394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).