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

C23H20F4N6O — CID 118127243

IUPAC[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1F
InChIInChI=1S/C23H20F4N6O/c1-13-4-7-17(33-28-9-10-29-33)18(19(13)24)20(34)32-11-3-8-22(32,2)21-30-15-6-5-14(23(25,26)27)12-16(15)31-21/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,30,31)/t22-/m0/s1
InChIKeyCLFMEHJJIKJZME-QFIPXVFZSA-N
MW472.45 g/mol
LogP4.76
Rot. Bonds3

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

[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127243) has the molecular formula C23H20F4N6O and a molecular weight of 472.45 g/mol. Its IUPAC name is [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127243
Molecular FormulaC23H20F4N6O
Molecular Weight472.45 g/mol
Exact Mass472.16
IUPAC Name[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1F
InChIInChI=1S/C23H20F4N6O/c1-13-4-7-17(33-28-9-10-29-33)18(19(13)24)20(34)32-11-3-8-22(32,2)21-30-15-6-5-14(23(25,26)27)12-16(15)31-21/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,30,31)/t22-/m0/s1
InChIKeyCLFMEHJJIKJZME-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 [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127243) is [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1F.
What is the InChIKey of [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is CLFMEHJJIKJZME-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20F4N6O/c1-13-4-7-17(33-28-9-10-29-33)18(19(13)24)20(34)32-11-3-8-22(32,2)21-30-15-6-5-14(23(25,26)27)12-16(15)31-21/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,30,31)/t22-/m0/s1.
What are the key properties of [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]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 [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).