5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C27H21F6N5O3 — CID 24782952

About 5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 24782952) has the molecular formula C27H21F6N5O3 and a molecular weight of 577.49 g/mol. Its IUPAC name is 5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
• PubChem CID: 24782952
• Molecular Formula: C27H21F6N5O3
• Molecular Weight: 577.49 g/mol
• Exact Mass: 577.15
• IUPAC Name: 5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
• SMILES: O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1cnc(OCC(F)(F)F)c(-c2ccccc2)c1
• InChI: InChI=1S/C27H21F6N5O3/c28-26(29,30)16-41-25-20(17-7-3-1-4-8-17)13-18(14-36-25)23(39)34-11-12-35-24(40)21-15-38(19-9-5-2-6-10-19)37-22(21)27(31,32)33/h1-10,13-15H,11-12,16H2,(H,34,39)(H,35,40)
• InChIKey: GNJQTBQTELJJAV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.49
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

The IUPAC name of 5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 24782952) is 5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

What is the SMILES notation for 5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

The canonical SMILES for 5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1cnc(OCC(F)(F)F)c(-c2ccccc2)c1.

What is the InChIKey of 5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

The InChIKey is GNJQTBQTELJJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N5O3/c28-26(29,30)16-41-25-20(17-7-3-1-4-8-17)13-18(14-36-25)23(39)34-11-12-35-24(40)21-15-38(19-9-5-2-6-10-19)37-22(21)27(31,32)33/h1-10,13-15H,11-12,16H2,(H,34,39)(H,35,40).

What are the key properties of 5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 577.49 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 24782952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).