[4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid

C46H44F6N12O5 — CID 162135637

About [4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid

[4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid (PubChem CID 162135637) has the molecular formula C46H44F6N12O5 and a molecular weight of 958.92 g/mol. Its IUPAC name is [4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: [4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid
• PubChem CID: 162135637
• Molecular Formula: C46H44F6N12O5
• Molecular Weight: 958.92 g/mol
• Exact Mass: 958.35
• IUPAC Name: [4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cnn(C)c2C)nn1.Nc1ccc(CO)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H21F3N6O2.C15H15N5O2.C8H8F3NO/c1-13-4-5-15(22(34)28-17-7-6-16(12-33)19(9-17)23(24,25)26)8-21(13)32-11-20(29-30-32)18-10-27-31(3)14(18)2;1-9-4-5-11(15(21)22)6-14(9)20-8-13(17-18-20)12-7-16-19(3)10(12)2;9-8(10,11)7-3-6(12)2-1-5(7)4-13/h4-11,33H,12H2,1-3H3,(H,28,34);4-8H,1-3H3,(H,21,22);1-3,13H,4,12H2
• InChIKey: ZJFZTHSOHFJDLG-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 229.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.92
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid?

The IUPAC name of [4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid (CID 162135637) is [4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid.

What is the SMILES notation for [4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid?

The canonical SMILES for [4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cnn(C)c2C)nn1.Nc1ccc(CO)c(C(F)(F)F)c1.

What is the InChIKey of [4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid?

The InChIKey is ZJFZTHSOHFJDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2.C15H15N5O2.C8H8F3NO/c1-13-4-5-15(22(34)28-17-7-6-16(12-33)19(9-17)23(24,25)26)8-21(13)32-11-20(29-30-32)18-10-27-31(3)14(18)2;1-9-4-5-11(15(21)22)6-14(9)20-8-13(17-18-20)12-7-16-19(3)10(12)2;9-8(10,11)7-3-6(12)2-1-5(7)4-13/h4-11,33H,12H2,1-3H3,(H,28,34);4-8H,1-3H3,(H,21,22);1-3,13H,4,12H2.

What are the key properties of [4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid?

[4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid has a molecular weight of 958.92 g/mol, XLogP of 7.81, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-(trifluoromethyl)phenyl]methanol;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 162135637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).