N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide

C29H31F3N6O2 — CID 58366539

About N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide

N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (PubChem CID 58366539) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
• PubChem CID: 58366539
• Molecular Formula: C29H31F3N6O2
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.25
• IUPAC Name: N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
• SMILES: COc1c(CCCCN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1
• InChI: InChI=1S/C29H31F3N6O2/c1-19-10-11-21(15-26(19)38-18-25(35-36-38)22-9-7-12-33-17-22)28(39)34-24-16-23(29(30,31)32)14-20(27(24)40-4)8-5-6-13-37(2)3/h7,9-12,14-18H,5-6,8,13H2,1-4H3,(H,34,39)
• InChIKey: JIWHPSITBHOEKV-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

The IUPAC name of N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (CID 58366539) is N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

What is the SMILES notation for N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

The canonical SMILES for N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is COc1c(CCCCN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1.

What is the InChIKey of N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

The InChIKey is JIWHPSITBHOEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-19-10-11-21(15-26(19)38-18-25(35-36-38)22-9-7-12-33-17-22)28(39)34-24-16-23(29(30,31)32)14-20(27(24)40-4)8-5-6-13-37(2)3/h7,9-12,14-18H,5-6,8,13H2,1-4H3,(H,34,39).

What are the key properties of N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide has a molecular weight of 552.60 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(dimethylamino)butyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 58366539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).