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

C23H21F3N6O — CID 118127573

IUPAC[3-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1-n1nccn1
InChIInChI=1S/C23H21F3N6O/c1-14-5-3-6-16(19(14)32-27-10-11-28-32)20(33)31-12-4-9-22(31,2)21-29-17-8-7-15(23(24,25)26)13-18(17)30-21/h3,5-8,10-11,13H,4,9,12H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyUHURFRFGTPGBBQ-QFIPXVFZSA-N
MW454.46 g/mol
LogP4.62
Rot. Bonds3

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

[3-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127573) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is [3-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127573
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name[3-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1-n1nccn1
InChIInChI=1S/C23H21F3N6O/c1-14-5-3-6-16(19(14)32-27-10-11-28-32)20(33)31-12-4-9-22(31,2)21-29-17-8-7-15(23(24,25)26)13-18(17)30-21/h3,5-8,10-11,13H,4,9,12H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyUHURFRFGTPGBBQ-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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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127573) is [3-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1cccc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1-n1nccn1.
What is the InChIKey of [3-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is UHURFRFGTPGBBQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-14-5-3-6-16(19(14)32-27-10-11-28-32)20(33)31-12-4-9-22(31,2)21-29-17-8-7-15(23(24,25)26)13-18(17)30-21/h3,5-8,10-11,13H,4,9,12H2,1-2H3,(H,29,30)/t22-/m0/s1.
What are the key properties of [3-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[3-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(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 [3-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).