1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C28H27F3N6O3 — CID 24786023

About 1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 24786023) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 24786023
• Molecular Formula: C28H27F3N6O3
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.21
• IUPAC Name: 1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: O=C(NCCNC(=O)C1CCC(c2noc(-c3ccccc3)n2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
• InChI: InChI=1S/C28H27F3N6O3/c29-28(30,31)23-22(17-37(35-23)21-9-5-2-6-10-21)26(39)33-16-15-32-25(38)19-13-11-18(12-14-19)24-34-27(40-36-24)20-7-3-1-4-8-20/h1-10,17-19H,11-16H2,(H,32,38)(H,33,39)
• InChIKey: URRZMTDALGKIJO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 114.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
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 1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 24786023) is 1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCNC(=O)C1CCC(c2noc(-c3ccccc3)n2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.

What is the InChIKey of 1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is URRZMTDALGKIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c29-28(30,31)23-22(17-37(35-23)21-9-5-2-6-10-21)26(39)33-16-15-32-25(38)19-13-11-18(12-14-19)24-34-27(40-36-24)20-7-3-1-4-8-20/h1-10,17-19H,11-16H2,(H,32,38)(H,33,39).

What are the key properties of 1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-N-[2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24786023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).