4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide

C24H27F3N6O3 — CID 70803006

About 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide

4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 70803006) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
• PubChem CID: 70803006
• Molecular Formula: C24H27F3N6O3
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.21
• IUPAC Name: 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
• SMILES: CCOc1cc(N2CCN(C(=O)NCc3cccc(OC(F)(F)F)c3)CC2)ccc1-n1cnc(C)n1
• InChI: InChI=1S/C24H27F3N6O3/c1-3-35-22-14-19(7-8-21(22)33-16-29-17(2)30-33)31-9-11-32(12-10-31)23(34)28-15-18-5-4-6-20(13-18)36-24(25,26)27/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,28,34)
• InChIKey: IOHMNJUOKHSVTP-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?

The IUPAC name of 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide (CID 70803006) is 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide is CCOc1cc(N2CCN(C(=O)NCc3cccc(OC(F)(F)F)c3)CC2)ccc1-n1cnc(C)n1.

What is the InChIKey of 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?

The InChIKey is IOHMNJUOKHSVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-3-35-22-14-19(7-8-21(22)33-16-29-17(2)30-33)31-9-11-32(12-10-31)23(34)28-15-18-5-4-6-20(13-18)36-24(25,26)27/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,28,34).

What are the key properties of 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?

4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 70803006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).