N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide

C32H36F3N7O2 — CID 58367062

About N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide

N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide (PubChem CID 58367062) has the molecular formula C32H36F3N7O2 and a molecular weight of 607.68 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide
• PubChem CID: 58367062
• Molecular Formula: C32H36F3N7O2
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.29
• IUPAC Name: N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(N(C)CCN(C)C)c(C(F)(F)F)c2)cc1-n1cc(-c2cccc(N3CCOCC3)c2)nn1
• InChI: InChI=1S/C32H36F3N7O2/c1-22-8-9-24(31(43)36-25-10-11-29(27(20-25)32(33,34)35)40(4)13-12-39(2)3)19-30(22)42-21-28(37-38-42)23-6-5-7-26(18-23)41-14-16-44-17-15-41/h5-11,18-21H,12-17H2,1-4H3,(H,36,43)
• InChIKey: HVPIPTSMCDATFW-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 78.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide?

The IUPAC name of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide (CID 58367062) is N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide.

What is the SMILES notation for N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide?

The canonical SMILES for N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2ccc(N(C)CCN(C)C)c(C(F)(F)F)c2)cc1-n1cc(-c2cccc(N3CCOCC3)c2)nn1.

What is the InChIKey of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide?

The InChIKey is HVPIPTSMCDATFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O2/c1-22-8-9-24(31(43)36-25-10-11-29(27(20-25)32(33,34)35)40(4)13-12-39(2)3)19-30(22)42-21-28(37-38-42)23-6-5-7-26(18-23)41-14-16-44-17-15-41/h5-11,18-21H,12-17H2,1-4H3,(H,36,43).

What are the key properties of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide?

N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide has a molecular weight of 607.68 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(3-morpholin-4-ylphenyl)triazol-1-yl]benzamide is sourced from PubChem (CID 58367062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).