N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C29H34F3N7O2 — CID 58366581

About N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366581) has the molecular formula C29H34F3N7O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 58366581
• Molecular Formula: C29H34F3N7O2
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.27
• IUPAC Name: N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: COc1c(CCCCN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
• InChI: InChI=1S/C29H34F3N7O2/c1-18-10-11-21(14-26(18)39-17-25(35-36-39)23-16-33-38(5)19(23)2)28(40)34-24-15-22(29(30,31)32)13-20(27(24)41-6)9-7-8-12-37(3)4/h10-11,13-17H,7-9,12H2,1-6H3,(H,34,40)
• InChIKey: ZVPGVGTWUFTZHK-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366581) is N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is COc1c(CCCCN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.

What is the InChIKey of N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The InChIKey is ZVPGVGTWUFTZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O2/c1-18-10-11-21(14-26(18)39-17-25(35-36-39)23-16-33-38(5)19(23)2)28(40)34-24-15-22(29(30,31)32)13-20(27(24)41-6)9-7-8-12-37(3)4/h10-11,13-17H,7-9,12H2,1-6H3,(H,34,40).

What are the key properties of N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 569.63 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).