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

C27H32F3N5O3 — CID 24782202

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

N-[2-[[4-(5-tert-butyl-1,3-oxazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 24782202) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[2-[[4-(5-tert-butyl-1,3-oxazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-(5-tert-butyl-1,3-oxazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 24782202
• Molecular Formula: C27H32F3N5O3
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-[2-[[4-(5-tert-butyl-1,3-oxazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CC(C)(C)c1cnc(C2CCC(C(=O)NCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)o1
• InChI: InChI=1S/C27H32F3N5O3/c1-26(2,3)21-15-33-25(38-21)18-11-9-17(10-12-18)23(36)31-13-14-32-24(37)20-16-35(19-7-5-4-6-8-19)34-22(20)27(28,29)30/h4-8,15-18H,9-14H2,1-3H3,(H,31,36)(H,32,37)
• InChIKey: JPTSJZYWTLGEQE-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 102.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.00
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 N-[2-[[4-(5-tert-butyl-1,3-oxazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[2-[[4-(5-tert-butyl-1,3-oxazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 24782202) is N-[2-[[4-(5-tert-butyl-1,3-oxazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

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

The canonical SMILES for N-[2-[[4-(5-tert-butyl-1,3-oxazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)(C)c1cnc(C2CCC(C(=O)NCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)o1.

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

The InChIKey is JPTSJZYWTLGEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-26(2,3)21-15-33-25(38-21)18-11-9-17(10-12-18)23(36)31-13-14-32-24(37)20-16-35(19-7-5-4-6-8-19)34-22(20)27(28,29)30/h4-8,15-18H,9-14H2,1-3H3,(H,31,36)(H,32,37).

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

N-[2-[[4-(5-tert-butyl-1,3-oxazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(5-tert-butyl-1,3-oxazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24782202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).