N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid

C32H24F6N6O2 — CID 44524988

About N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid

N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524988) has the molecular formula C32H24F6N6O2 and a molecular weight of 638.57 g/mol. Its IUPAC name is N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524988
• Molecular Formula: C32H24F6N6O2
• Molecular Weight: 638.57 g/mol
• Exact Mass: 638.19
• IUPAC Name: N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: FC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(CNCc5cnn(-c6ccccc6)n5)cc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H23F3N6.C2HF3O2/c31-30(32,33)24-14-15-27-28(16-24)37-29(36-27)23-12-10-22(11-13-23)21-8-6-20(7-9-21)17-34-18-25-19-35-39(38-25)26-4-2-1-3-5-26;3-2(4,5)1(6)7/h1-16,19,34H,17-18H2,(H,36,37);(H,6,7)
• InChIKey: WDNFEDNXYVFNDS-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.57
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524988) is N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is FC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(CNCc5cnn(-c6ccccc6)n5)cc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

The InChIKey is WDNFEDNXYVFNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6.C2HF3O2/c31-30(32,33)24-14-15-27-28(16-24)37-29(36-27)23-12-10-22(11-13-23)21-8-6-20(7-9-21)17-34-18-25-19-35-39(38-25)26-4-2-1-3-5-26;3-2(4,5)1(6)7/h1-16,19,34H,17-18H2,(H,36,37);(H,6,7).

What are the key properties of N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 638.57 g/mol, XLogP of 7.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).