3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid

C25H25F4NO4 — CID 172618481

About 3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid

3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid (PubChem CID 172618481) has the molecular formula C25H25F4NO4 and a molecular weight of 479.47 g/mol. Its IUPAC name is 3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid.

Molecular Properties

• Compound Name: 3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
• PubChem CID: 172618481
• Molecular Formula: C25H25F4NO4
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.17
• IUPAC Name: 3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(C3=CCOC3)cc2)C1.O=CO
• InChI: InChI=1S/C24H23F4NO2.CH2O2/c25-21-13-20(24(26,27)28)8-9-22(21)29-23(30)18-3-1-2-17(12-18)15-4-6-16(7-5-15)19-10-11-31-14-19;2-1-3/h4-10,13,17-18H,1-3,11-12,14H2,(H,29,30);1H,(H,2,3)
• InChIKey: FVZWAZQUZWPCQW-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?

The IUPAC name of 3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid (CID 172618481) is 3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid.

What is the SMILES notation for 3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?

The canonical SMILES for 3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid is O=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(C3=CCOC3)cc2)C1.O=CO.

What is the InChIKey of 3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?

The InChIKey is FVZWAZQUZWPCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO2.CH2O2/c25-21-13-20(24(26,27)28)8-9-22(21)29-23(30)18-3-1-2-17(12-18)15-4-6-16(7-5-15)19-10-11-31-14-19;2-1-3/h4-10,13,17-18H,1-3,11-12,14H2,(H,29,30);1H,(H,2,3).

What are the key properties of 3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?

3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid has a molecular weight of 479.47 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid is sourced from PubChem (CID 172618481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).