[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone

C23H19ClF4N6O — CID 118127240

IUPAC[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1F
InChIInChI=1S/C23H19ClF4N6O/c1-12-4-5-17(34-29-7-8-30-34)18(19(12)25)20(35)33-9-3-6-22(33,2)21-31-15-10-13(23(26,27)28)14(24)11-16(15)32-21/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,31,32)/t22-/m0/s1
InChIKeyPFZCJMHTXHMVCO-QFIPXVFZSA-N
MW506.89 g/mol
LogP5.41
Rot. Bonds3

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

[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118127240) has the molecular formula C23H19ClF4N6O and a molecular weight of 506.89 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
PubChem CID118127240
Molecular FormulaC23H19ClF4N6O
Molecular Weight506.89 g/mol
Exact Mass506.12
IUPAC Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1F
InChIInChI=1S/C23H19ClF4N6O/c1-12-4-5-17(34-29-7-8-30-34)18(19(12)25)20(35)33-9-3-6-22(33,2)21-31-15-10-13(23(26,27)28)14(24)11-16(15)32-21/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,31,32)/t22-/m0/s1
InChIKeyPFZCJMHTXHMVCO-QFIPXVFZSA-N
XLogP5.41
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.89
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone (CID 118127240) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1F.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is PFZCJMHTXHMVCO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19ClF4N6O/c1-12-4-5-17(34-29-7-8-30-34)18(19(12)25)20(35)33-9-3-6-22(33,2)21-31-15-10-13(23(26,27)28)14(24)11-16(15)32-21/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,31,32)/t22-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 506.89 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).