N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

C31H27F6N7O5 — CID 87800187

About N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87800187) has the molecular formula C31H27F6N7O5 and a molecular weight of 691.59 g/mol. Its IUPAC name is N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87800187
• Molecular Formula: C31H27F6N7O5
• Molecular Weight: 691.59 g/mol
• Exact Mass: 691.20
• IUPAC Name: N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(CNC(=O)c2nnn(-c3ccc(C(=O)NCC(F)(F)F)cc3)c2COCc2ccccc2)nc2ccccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H26F3N7O3.C2HF3O2/c1-38-23-10-6-5-9-22(23)35-25(38)15-33-28(41)26-24(17-42-16-19-7-3-2-4-8-19)39(37-36-26)21-13-11-20(12-14-21)27(40)34-18-29(30,31)32;3-2(4,5)1(6)7/h2-14H,15-18H2,1H3,(H,33,41)(H,34,40);(H,6,7)
• InChIKey: YNJZSLNGAPONRO-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 153.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.59
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 87800187) is N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1c(CNC(=O)c2nnn(-c3ccc(C(=O)NCC(F)(F)F)cc3)c2COCc2ccccc2)nc2ccccc21.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YNJZSLNGAPONRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O3.C2HF3O2/c1-38-23-10-6-5-9-22(23)35-25(38)15-33-28(41)26-24(17-42-16-19-7-3-2-4-8-19)39(37-36-26)21-13-11-20(12-14-21)27(40)34-18-29(30,31)32;3-2(4,5)1(6)7/h2-14H,15-18H2,1H3,(H,33,41)(H,34,40);(H,6,7).

What are the key properties of N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 691.59 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87800187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).