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

C23H21F3N6O — CID 72695201

IUPAC[4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c(-n2nccn2)c1
InChIInChI=1S/C23H21F3N6O/c1-14-4-6-16(19(12-14)32-27-9-10-28-32)20(33)31-11-3-8-22(31,2)21-29-17-7-5-15(23(24,25)26)13-18(17)30-21/h4-7,9-10,12-13H,3,8,11H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyJSMYHRNRXDFXQW-QFIPXVFZSA-N
MW454.46 g/mol
LogP4.62
Rot. Bonds3

About [4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

[4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 72695201) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is [4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID72695201
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name[4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c(-n2nccn2)c1
InChIInChI=1S/C23H21F3N6O/c1-14-4-6-16(19(12-14)32-27-9-10-28-32)20(33)31-11-3-8-22(31,2)21-29-17-7-5-15(23(24,25)26)13-18(17)30-21/h4-7,9-10,12-13H,3,8,11H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyJSMYHRNRXDFXQW-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 [4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 72695201) is [4-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 [4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c(-n2nccn2)c1.
What is the InChIKey of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is JSMYHRNRXDFXQW-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-14-4-6-16(19(12-14)32-27-9-10-28-32)20(33)31-11-3-8-22(31,2)21-29-17-7-5-15(23(24,25)26)13-18(17)30-21/h4-7,9-10,12-13H,3,8,11H2,1-2H3,(H,29,30)/t22-/m0/s1.
What are the key properties of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[4-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 [4-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 72695201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).