[(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H20F4N6O — CID 118127889

IUPAC[(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C23H20F4N6O/c1-13-4-5-19(33-28-7-8-29-33)14(10-13)20(34)32-9-3-6-22(32,2)21-30-17-11-15(23(25,26)27)16(24)12-18(17)31-21/h4-5,7-8,10-12H,3,6,9H2,1-2H3,(H,30,31)/t22-/m0/s1
InChIKeyQTQNLAZEPPCMLN-QFIPXVFZSA-N
MW472.45 g/mol
LogP4.76
Rot. Bonds3

About [(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127889) has the molecular formula C23H20F4N6O and a molecular weight of 472.45 g/mol. Its IUPAC name is [(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118127889
Molecular FormulaC23H20F4N6O
Molecular Weight472.45 g/mol
Exact Mass472.16
IUPAC Name[(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C23H20F4N6O/c1-13-4-5-19(33-28-7-8-29-33)14(10-13)20(34)32-9-3-6-22(32,2)21-30-17-11-15(23(25,26)27)16(24)12-18(17)31-21/h4-5,7-8,10-12H,3,6,9H2,1-2H3,(H,30,31)/t22-/m0/s1
InChIKeyQTQNLAZEPPCMLN-QFIPXVFZSA-N
XLogP4.76
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118127889) is [(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of [(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is QTQNLAZEPPCMLN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20F4N6O/c1-13-4-5-19(33-28-7-8-29-33)14(10-13)20(34)32-9-3-6-22(32,2)21-30-17-11-15(23(25,26)27)16(24)12-18(17)31-21/h4-5,7-8,10-12H,3,6,9H2,1-2H3,(H,30,31)/t22-/m0/s1.
What are the key properties of [(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 472.45 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).