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

C23H21F3N6O — CID 118127433

IUPAC[5-methyl-2-(triazol-2-yl)phenyl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C23H21F3N6O/c1-13-3-6-19(32-27-8-9-28-32)16(11-13)22(33)31-10-7-14(2)20(31)21-29-17-5-4-15(23(24,25)26)12-18(17)30-21/h3-6,8-9,11-12,14,20H,7,10H2,1-2H3,(H,29,30)/t14-,20-/m0/s1
InChIKeyKCZDSYOSWXMAHE-XOBRGWDASA-N
MW454.46 g/mol
LogP4.69
Rot. Bonds3

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

[5-methyl-2-(triazol-2-yl)phenyl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127433) 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,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(triazol-2-yl)phenyl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127433
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name[5-methyl-2-(triazol-2-yl)phenyl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C23H21F3N6O/c1-13-3-6-19(32-27-8-9-28-32)16(11-13)22(33)31-10-7-14(2)20(31)21-29-17-5-4-15(23(24,25)26)12-18(17)30-21/h3-6,8-9,11-12,14,20H,7,10H2,1-2H3,(H,29,30)/t14-,20-/m0/s1
InChIKeyKCZDSYOSWXMAHE-XOBRGWDASA-N
XLogP4.69
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 ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127433) is [5-methyl-2-(triazol-2-yl)phenyl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is KCZDSYOSWXMAHE-XOBRGWDASA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-13-3-6-19(32-27-8-9-28-32)16(11-13)22(33)31-10-7-14(2)20(31)21-29-17-5-4-15(23(24,25)26)12-18(17)30-21/h3-6,8-9,11-12,14,20H,7,10H2,1-2H3,(H,29,30)/t14-,20-/m0/s1.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 454.46 g/mol, XLogP of 4.69, 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,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).