[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone

C28H23F6N3O — CID 118128048

IUPAC[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
SMILESCc1ccc(-c2cccc(C(F)(F)F)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C28H23F6N3O/c1-16-7-9-20(17-5-3-6-18(14-17)27(29,30)31)21(13-16)24(38)37-12-4-11-26(37,2)25-35-22-10-8-19(28(32,33)34)15-23(22)36-25/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,35,36)/t26-/m0/s1
InChIKeyGBNNDEXNKIXAKY-SANMLTNESA-N
MW531.50 g/mol
LogP7.73
Rot. Bonds3

About [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone

[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 118128048) has the molecular formula C28H23F6N3O and a molecular weight of 531.50 g/mol. Its IUPAC name is [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID118128048
Molecular FormulaC28H23F6N3O
Molecular Weight531.50 g/mol
Exact Mass531.17
IUPAC Name[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
SMILESCc1ccc(-c2cccc(C(F)(F)F)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C28H23F6N3O/c1-16-7-9-20(17-5-3-6-18(14-17)27(29,30)31)21(13-16)24(38)37-12-4-11-26(37,2)25-35-22-10-8-19(28(32,33)34)15-23(22)36-25/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,35,36)/t26-/m0/s1
InChIKeyGBNNDEXNKIXAKY-SANMLTNESA-N
XLogP7.73
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone (CID 118128048) is [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone is Cc1ccc(-c2cccc(C(F)(F)F)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is GBNNDEXNKIXAKY-SANMLTNESA-N. The full InChI is InChI=1S/C28H23F6N3O/c1-16-7-9-20(17-5-3-6-18(14-17)27(29,30)31)21(13-16)24(38)37-12-4-11-26(37,2)25-35-22-10-8-19(28(32,33)34)15-23(22)36-25/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,35,36)/t26-/m0/s1.
What are the key properties of [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone?
[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 531.50 g/mol, XLogP of 7.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 118128048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).