2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide

C26H21F3N6O — CID 44530927

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide
SMILESCc1nc(C)n(CC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)c2)n1
InChIInChI=1S/C26H21F3N6O/c1-15-30-16(2)35(34-15)14-24(36)31-21-8-4-6-18(12-21)17-5-3-7-19(11-17)25-32-22-10-9-20(26(27,28)29)13-23(22)33-25/h3-13H,14H2,1-2H3,(H,31,36)(H,32,33)
InChIKeyBEBZYCJHDJJACJ-UHFFFAOYSA-N
MW490.49 g/mol
LogP5.76
Rot. Bonds5

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide (PubChem CID 44530927) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide
PubChem CID44530927
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide
SMILESCc1nc(C)n(CC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)c2)n1
InChIInChI=1S/C26H21F3N6O/c1-15-30-16(2)35(34-15)14-24(36)31-21-8-4-6-18(12-21)17-5-3-7-19(11-17)25-32-22-10-9-20(26(27,28)29)13-23(22)33-25/h3-13H,14H2,1-2H3,(H,31,36)(H,32,33)
InChIKeyBEBZYCJHDJJACJ-UHFFFAOYSA-N
XLogP5.76
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide (CID 44530927) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide is Cc1nc(C)n(CC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)c2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide?
The InChIKey is BEBZYCJHDJJACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c1-15-30-16(2)35(34-15)14-24(36)31-21-8-4-6-18(12-21)17-5-3-7-19(11-17)25-32-22-10-9-20(26(27,28)29)13-23(22)33-25/h3-13H,14H2,1-2H3,(H,31,36)(H,32,33).
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide has a molecular weight of 490.49 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide is sourced from PubChem (CID 44530927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).