Methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid

C₆₃H₆₀F₆N₈O₁₀ — CID 158045120

About Methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid

Methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 158045120) has the molecular formula C₆₃H₆₀F₆N₈O₁₀ and a molecular weight of 1203.21 g/mol. Its IUPAC name is methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: Methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 158045120
• Molecular Formula: C₆₃H₆₀F₆N₈O₁₀
• Molecular Weight: 1203.21 g/mol
• Exact Mass: 1202.43
• IUPAC Name: methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid
• SMILES: COC(=O)c1nc(C2CCC(C(=O)CCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)oc1-c1ccccc1.O=C(NCCCC(=O)C1CCC(c2nc(C(=O)O)c(-c3ccccc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
• InChI: InChI=1S/C32H31F3N4O5.C31H29F3N4O5/c1-43-31(42)26-27(21-9-4-2-5-10-21)44-30(37-26)22-16-14-20(15-17-22)25(40)13-8-18-36-29(41)24-19-39(23-11-6-3-7-12-23)38-28(24)32(33,34)35;32-31(33,34)27-23(18-38(37-27)22-10-5-2-6-11-22)28(40)35-17-7-12-24(39)19-13-15-21(16-14-19)29-36-25(30(41)42)26(43-29)20-8-3-1-4-9-20/h2-7,9-12,19-20,22H,8,13-18H2,1H3,(H,36,41);1-6,8-11,18-19,21H,7,12-17H2,(H,35,40)(H,41,42)
• InChIKey: FIUWWTZLEFLFCS-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 243.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.21
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid?

The IUPAC name of Methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid (CID 158045120) is methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for Methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid?

The canonical SMILES for Methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid is COC(=O)c1nc(C2CCC(C(=O)CCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)oc1-c1ccccc1.O=C(NCCCC(=O)C1CCC(c2nc(C(=O)O)c(-c3ccccc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.

What is the InChIKey of Methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid?

The InChIKey is FIUWWTZLEFLFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O5.C31H29F3N4O5/c1-43-31(42)26-27(21-9-4-2-5-10-21)44-30(37-26)22-16-14-20(15-17-22)25(40)13-8-18-36-29(41)24-19-39(23-11-6-3-7-12-23)38-28(24)32(33,34)35;32-31(33,34)27-23(18-38(37-27)22-10-5-2-6-11-22)28(40)35-17-7-12-24(39)19-13-15-21(16-14-19)29-36-25(30(41)42)26(43-29)20-8-3-1-4-9-20/h2-7,9-12,19-20,22H,8,13-18H2,1H3,(H,36,41);1-6,8-11,18-19,21H,7,12-17H2,(H,35,40)(H,41,42).

What are the key properties of Methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid?

Methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 1203.21 g/mol, XLogP of 12.68, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate;5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 158045120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158045120 — identifiers, structure, computed properties (public domain)

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