N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide

C34H40F3N7O2 — CID 162600446

About N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide

N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide (PubChem CID 162600446) has the molecular formula C34H40F3N7O2 and a molecular weight of 635.74 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 162600446
• Molecular Formula: C34H40F3N7O2
• Molecular Weight: 635.74 g/mol
• Exact Mass: 635.32
• IUPAC Name: N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide
• SMILES: CCc1cc(-c2cn(-c3cc(C(=O)Nc4ccc(N(C)CCN(C)C)c(C(F)(F)F)c4)ccc3C)nn2)cc(N2CCOCC2)c1
• InChI: InChI=1S/C34H40F3N7O2/c1-6-24-17-26(19-28(18-24)43-13-15-46-16-14-43)30-22-44(40-39-30)32-20-25(8-7-23(32)2)33(45)38-27-9-10-31(29(21-27)34(35,36)37)42(5)12-11-41(3)4/h7-10,17-22H,6,11-16H2,1-5H3,(H,38,45)
• InChIKey: GUXULUBIMZCYCR-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 78.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.74
LogP ≤ 5	5.91
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]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide (CID 162600446) is N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide is CCc1cc(-c2cn(-c3cc(C(=O)Nc4ccc(N(C)CCN(C)C)c(C(F)(F)F)c4)ccc3C)nn2)cc(N2CCOCC2)c1.

What is the InChIKey of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide?

The InChIKey is GUXULUBIMZCYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O2/c1-6-24-17-26(19-28(18-24)43-13-15-46-16-14-43)30-22-44(40-39-30)32-20-25(8-7-23(32)2)33(45)38-27-9-10-31(29(21-27)34(35,36)37)42(5)12-11-41(3)4/h7-10,17-22H,6,11-16H2,1-5H3,(H,38,45).

What are the key properties of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide?

N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 635.74 g/mol, XLogP of 5.91, 10 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]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 162600446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).