N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid

C30H22F6N6O2S — CID 44524984

About N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid

N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524984) has the molecular formula C30H22F6N6O2S and a molecular weight of 644.60 g/mol. Its IUPAC name is N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524984
• Molecular Formula: C30H22F6N6O2S
• Molecular Weight: 644.60 g/mol
• Exact Mass: 644.14
• IUPAC Name: N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: FC(F)(F)c1ccc2nc(-c3ccc(-c4cccc(CNCc5cnn(-c6ccccc6)n5)c4)s3)[nH]c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H21F3N6S.C2HF3O2/c29-28(30,31)20-9-10-23-24(14-20)35-27(34-23)26-12-11-25(38-26)19-6-4-5-18(13-19)15-32-16-21-17-33-37(36-21)22-7-2-1-3-8-22;3-2(4,5)1(6)7/h1-14,17,32H,15-16H2,(H,34,35);(H,6,7)
• InChIKey: HSUMEASHISVDAS-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.60
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524984) is N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid is FC(F)(F)c1ccc2nc(-c3ccc(-c4cccc(CNCc5cnn(-c6ccccc6)n5)c4)s3)[nH]c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

The InChIKey is HSUMEASHISVDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6S.C2HF3O2/c29-28(30,31)20-9-10-23-24(14-20)35-27(34-23)26-12-11-25(38-26)19-6-4-5-18(13-19)15-32-16-21-17-33-37(36-21)22-7-2-1-3-8-22;3-2(4,5)1(6)7/h1-14,17,32H,15-16H2,(H,34,35);(H,6,7).

What are the key properties of N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?

N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 644.60 g/mol, XLogP of 7.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).