N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane;5-(trifluoromethyl)benzene-1,3-diamine

C45H46F6N14O3 — CID 158481434

About N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane;5-(trifluoromethyl)benzene-1,3-diamine

N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane;5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 158481434) has the molecular formula C45H46F6N14O3 and a molecular weight of 944.95 g/mol. Its IUPAC name is N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane;5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane;5-(trifluoromethyl)benzene-1,3-diamine
• PubChem CID: 158481434
• Molecular Formula: C45H46F6N14O3
• Molecular Weight: 944.95 g/mol
• Exact Mass: 944.38
• IUPAC Name: N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane;5-(trifluoromethyl)benzene-1,3-diamine
• SMILES: C.Cc1ccc(C(=O)Nc2cc(N)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cnn(C)c2C)nn1.Nc1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H20F3N7O.C15H15N5O2.C7H7F3N2.CH4/c1-12-4-5-14(21(33)28-17-8-15(22(23,24)25)7-16(26)9-17)6-20(12)32-11-19(29-30-32)18-10-27-31(3)13(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;8-7(9,10)4-1-5(11)3-6(12)2-4;/h4-11H,26H2,1-3H3,(H,28,33);4-8H,1-3H3,(H,21,22);1-3H,11-12H2;1H4
• InChIKey: HHOHVVKEALGDIE-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 241.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.95
LogP ≤ 5	8.63
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 N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane;5-(trifluoromethyl)benzene-1,3-diamine?

The IUPAC name of N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane;5-(trifluoromethyl)benzene-1,3-diamine (CID 158481434) is N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane;5-(trifluoromethyl)benzene-1,3-diamine.

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

The canonical SMILES for N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane;5-(trifluoromethyl)benzene-1,3-diamine is C.Cc1ccc(C(=O)Nc2cc(N)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cnn(C)c2C)nn1.Nc1cc(N)cc(C(F)(F)F)c1.

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

The InChIKey is HHOHVVKEALGDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O.C15H15N5O2.C7H7F3N2.CH4/c1-12-4-5-14(21(33)28-17-8-15(22(23,24)25)7-16(26)9-17)6-20(12)32-11-19(29-30-32)18-10-27-31(3)13(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;8-7(9,10)4-1-5(11)3-6(12)2-4;/h4-11H,26H2,1-3H3,(H,28,33);4-8H,1-3H3,(H,21,22);1-3H,11-12H2;1H4.

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

N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane;5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 944.95 g/mol, XLogP of 8.63, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane;5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 158481434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).