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

C32H24F6N6O2 — CID 44524980

IUPACN-[(2-phenyltriazol-4-yl)methyl]-1-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc2nc(-c3cccc(-c4cccc(CNCc5cnn(-c6ccccc6)n5)c4)c3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H23F3N6.C2HF3O2/c31-30(32,33)24-12-13-27-28(16-24)37-29(36-27)23-9-5-8-22(15-23)21-7-4-6-20(14-21)17-34-18-25-19-35-39(38-25)26-10-2-1-3-11-26;3-2(4,5)1(6)7/h1-16,19,34H,17-18H2,(H,36,37);(H,6,7)
InChIKeyOECBJCIFHQJZGX-UHFFFAOYSA-N
MW638.57 g/mol
LogP7.42
Rot. Bonds7

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

N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524980) 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-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-phenyltriazol-4-yl)methyl]-1-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524980
Molecular FormulaC32H24F6N6O2
Molecular Weight638.57 g/mol
Exact Mass638.19
IUPAC NameN-[(2-phenyltriazol-4-yl)methyl]-1-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc2nc(-c3cccc(-c4cccc(CNCc5cnn(-c6ccccc6)n5)c4)c3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H23F3N6.C2HF3O2/c31-30(32,33)24-12-13-27-28(16-24)37-29(36-27)23-9-5-8-22(15-23)21-7-4-6-20(14-21)17-34-18-25-19-35-39(38-25)26-10-2-1-3-11-26;3-2(4,5)1(6)7/h1-16,19,34H,17-18H2,(H,36,37);(H,6,7)
InChIKeyOECBJCIFHQJZGX-UHFFFAOYSA-N
XLogP7.42
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.57
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[3-[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-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524980) is N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[3-[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-[3-[3-[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-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is FC(F)(F)c1ccc2nc(-c3cccc(-c4cccc(CNCc5cnn(-c6ccccc6)n5)c4)c3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is OECBJCIFHQJZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6.C2HF3O2/c31-30(32,33)24-12-13-27-28(16-24)37-29(36-27)23-9-5-8-22(15-23)21-7-4-6-20(14-21)17-34-18-25-19-35-39(38-25)26-10-2-1-3-11-26;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-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
N-[(2-phenyltriazol-4-yl)methyl]-1-[3-[3-[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-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).