[2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C27H23F4N3O — CID 118128022

IUPAC[2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2ccc(F)cc2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C27H23F4N3O/c1-16-4-10-20(17-5-8-19(28)9-6-17)21(14-16)24(35)34-13-3-12-26(34,2)25-32-22-11-7-18(27(29,30)31)15-23(22)33-25/h4-11,14-15H,3,12-13H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKeyBVAUVZJCJFEFMF-SANMLTNESA-N
MW481.49 g/mol
LogP6.85
Rot. Bonds3

About [2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

[2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118128022) has the molecular formula C27H23F4N3O and a molecular weight of 481.49 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118128022
Molecular FormulaC27H23F4N3O
Molecular Weight481.49 g/mol
Exact Mass481.18
IUPAC Name[2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2ccc(F)cc2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C27H23F4N3O/c1-16-4-10-20(17-5-8-19(28)9-6-17)21(14-16)24(35)34-13-3-12-26(34,2)25-32-22-11-7-18(27(29,30)31)15-23(22)33-25/h4-11,14-15H,3,12-13H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKeyBVAUVZJCJFEFMF-SANMLTNESA-N
XLogP6.85
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118128022) is [2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1ccc(-c2ccc(F)cc2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of [2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is BVAUVZJCJFEFMF-SANMLTNESA-N. The full InChI is InChI=1S/C27H23F4N3O/c1-16-4-10-20(17-5-8-19(28)9-6-17)21(14-16)24(35)34-13-3-12-26(34,2)25-32-22-11-7-18(27(29,30)31)15-23(22)33-25/h4-11,14-15H,3,12-13H2,1-2H3,(H,32,33)/t26-/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 481.49 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118128022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).