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

C22H18F4N6O — CID 118128023

IUPAC[2-fluoro-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESC[C@@]1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1c(F)cccc1-n1nccn1
InChIInChI=1S/C22H18F4N6O/c1-21(20-29-15-7-6-13(22(24,25)26)12-16(15)30-20)8-3-11-31(21)19(33)18-14(23)4-2-5-17(18)32-27-9-10-28-32/h2,4-7,9-10,12H,3,8,11H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyJRFQVTHALCZPHC-NRFANRHFSA-N
MW458.42 g/mol
LogP4.45
Rot. Bonds3

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

[2-fluoro-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118128023) has the molecular formula C22H18F4N6O and a molecular weight of 458.42 g/mol. Its IUPAC name is [2-fluoro-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-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118128023
Molecular FormulaC22H18F4N6O
Molecular Weight458.42 g/mol
Exact Mass458.15
IUPAC Name[2-fluoro-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESC[C@@]1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1c(F)cccc1-n1nccn1
InChIInChI=1S/C22H18F4N6O/c1-21(20-29-15-7-6-13(22(24,25)26)12-16(15)30-20)8-3-11-31(21)19(33)18-14(23)4-2-5-17(18)32-27-9-10-28-32/h2,4-7,9-10,12H,3,8,11H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyJRFQVTHALCZPHC-NRFANRHFSA-N
XLogP4.45
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-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-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118128023) is [2-fluoro-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-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-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is C[C@@]1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1c(F)cccc1-n1nccn1.
What is the InChIKey of [2-fluoro-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is JRFQVTHALCZPHC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18F4N6O/c1-21(20-29-15-7-6-13(22(24,25)26)12-16(15)30-20)8-3-11-31(21)19(33)18-14(23)4-2-5-17(18)32-27-9-10-28-32/h2,4-7,9-10,12H,3,8,11H2,1H3,(H,29,30)/t21-/m0/s1.
What are the key properties of [2-fluoro-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[2-fluoro-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 458.42 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118128023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).