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

C22H18ClF3N6O — CID 72694892

IUPAC[5-chloro-2-(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)c1cc(Cl)ccc1-n1nccn1
InChIInChI=1S/C22H18ClF3N6O/c1-21(20-29-16-5-3-13(22(24,25)26)11-17(16)30-20)7-2-10-31(21)19(33)15-12-14(23)4-6-18(15)32-27-8-9-28-32/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyUNMLRSSPKDXIGH-NRFANRHFSA-N
MW474.87 g/mol
LogP4.97
Rot. Bonds3

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

[5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 72694892) has the molecular formula C22H18ClF3N6O and a molecular weight of 474.87 g/mol. Its IUPAC name is [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID72694892
Molecular FormulaC22H18ClF3N6O
Molecular Weight474.87 g/mol
Exact Mass474.12
IUPAC Name[5-chloro-2-(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)c1cc(Cl)ccc1-n1nccn1
InChIInChI=1S/C22H18ClF3N6O/c1-21(20-29-16-5-3-13(22(24,25)26)11-17(16)30-20)7-2-10-31(21)19(33)15-12-14(23)4-6-18(15)32-27-8-9-28-32/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyUNMLRSSPKDXIGH-NRFANRHFSA-N
XLogP4.97
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.87
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 72694892) is [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-chloro-2-(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)c1cc(Cl)ccc1-n1nccn1.
What is the InChIKey of [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is UNMLRSSPKDXIGH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18ClF3N6O/c1-21(20-29-16-5-3-13(22(24,25)26)11-17(16)30-20)7-2-10-31(21)19(33)15-12-14(23)4-6-18(15)32-27-8-9-28-32/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,29,30)/t21-/m0/s1.
What are the key properties of [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 474.87 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72694892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).