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

C₂₇H₂₆F₃N₇O₃ — CID 66687244

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

1-phenyl-N-[2-[[4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 66687244) has the molecular formula C₂₇H₂₆F₃N₇O₃ and a molecular weight of 553.55 g/mol. Its IUPAC name is 1-phenyl-N-[2-[[4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-phenyl-N-[2-[[4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 66687244
• Molecular Formula: C₂₇H₂₆F₃N₇O₃
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.20
• IUPAC Name: 1-phenyl-N-[2-[[4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: O=C(NCCNC(=O)C1CCC(c2nnc(-c3cccnc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
• InChI: InChI=1S/C27H26F3N7O3/c28-27(29,30)22-21(16-37(36-22)20-6-2-1-3-7-20)24(39)33-14-13-32-23(38)17-8-10-18(11-9-17)25-34-35-26(40-25)19-5-4-12-31-15-19/h1-7,12,15-18H,8-11,13-14H2,(H,32,38)(H,33,39)
• InChIKey: RDRBURREAVMBPO-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 127.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-pyridin-3-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-phenyl-N-[2-[[4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 66687244) is 1-phenyl-N-[2-[[4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

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

The canonical SMILES for 1-phenyl-N-[2-[[4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCNC(=O)C1CCC(c2nnc(-c3cccnc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.

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

The InChIKey is RDRBURREAVMBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c28-27(29,30)22-21(16-37(36-22)20-6-2-1-3-7-20)24(39)33-14-13-32-23(38)17-8-10-18(11-9-17)25-34-35-26(40-25)19-5-4-12-31-15-19/h1-7,12,15-18H,8-11,13-14H2,(H,32,38)(H,33,39).

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

1-phenyl-N-[2-[[4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 553.55 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-N-[2-[[4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 66687244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66687244 — identifiers, structure, computed properties (public domain)

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