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

C28H23F6N5O3 — CID 24782456

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

5-benzyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 24782456) has the molecular formula C28H23F6N5O3 and a molecular weight of 591.51 g/mol. Its IUPAC name is 5-benzyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
• PubChem CID: 24782456
• Molecular Formula: C28H23F6N5O3
• Molecular Weight: 591.51 g/mol
• Exact Mass: 591.17
• IUPAC Name: 5-benzyl-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(Cc2ccccc2)c1
• InChI: InChI=1S/C28H23F6N5O3/c29-27(30,31)17-42-26-19(13-18-7-3-1-4-8-18)14-20(15-37-26)24(40)35-11-12-36-25(41)22-16-39(21-9-5-2-6-10-21)38-23(22)28(32,33)34/h1-10,14-16H,11-13,17H2,(H,35,40)(H,36,41)
• InChIKey: FMQKZUFDFOWMME-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.51
LogP ≤ 5	4.98
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-benzyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

The IUPAC name of 5-benzyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 24782456) is 5-benzyl-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-benzyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

The canonical SMILES for 5-benzyl-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(Cc2ccccc2)c1.

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

The InChIKey is FMQKZUFDFOWMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N5O3/c29-27(30,31)17-42-26-19(13-18-7-3-1-4-8-18)14-20(15-37-26)24(40)35-11-12-36-25(41)22-16-39(21-9-5-2-6-10-21)38-23(22)28(32,33)34/h1-10,14-16H,11-13,17H2,(H,35,40)(H,36,41).

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

5-benzyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 591.51 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 24782456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).