[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C23H21F3N6O — CID 118127057

IUPAC[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIInChI=1S/C23H21F3N6O/c1-14-7-8-18(32-27-10-11-28-32)15(13-14)20(33)31-12-4-9-22(31,2)21-29-17-6-3-5-16(19(17)30-21)23(24,25)26/h3,5-8,10-11,13H,4,9,12H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyQVINISRBQKHIBL-QFIPXVFZSA-N
MW454.46 g/mol
LogP4.62
Rot. Bonds3

About [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127057) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127057
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIInChI=1S/C23H21F3N6O/c1-14-7-8-18(32-27-10-11-28-32)15(13-14)20(33)31-12-4-9-22(31,2)21-29-17-6-3-5-16(19(17)30-21)23(24,25)26/h3,5-8,10-11,13H,4,9,12H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyQVINISRBQKHIBL-QFIPXVFZSA-N
XLogP4.62
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pf-05175157
CID 52934180
N-(3-(1H-Benzimidazol-2-yl)-1H-pyrazol-4-yl)benzamide
CID 135566361
SGC-iMLLT
CID 134820948
2-{1-[(2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl}-1H-1,3-benzodiazole-4-carboxamide
CID 11961002
2-(2-methylpyrrolidin-2-yl)-6-(trifluoromethyl)-1H-1,3-benzodiazole-4-carboxamide
CID 11961006
N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
CID 56964111
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N-methylpyridine-3-carboxamide
CID 146597342
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxamide
CID 146646636
2-(1,1,3,3-tetramethyl-2H-pyrrolo[3,4-c]pyridin-6-yl)-1H-benzimidazole-4-carboxamide
CID 25257451
2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide
CID 11270303
3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 11621097
2-(3-Pyrrolidin-1-ylmethyl-phenyl)-1H-benzoimidazole-4-carboxylic acid amide
CID 18676146

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127057) is [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C(F)(F)F)cccc3[nH]2)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is QVINISRBQKHIBL-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-14-7-8-18(32-27-10-11-28-32)15(13-14)20(33)31-12-4-9-22(31,2)21-29-17-6-3-5-16(19(17)30-21)23(24,25)26/h3,5-8,10-11,13H,4,9,12H2,1-2H3,(H,29,30)/t22-/m0/s1.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 454.46 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).