N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid

C23H22F7NO4 — CID 172618282

About N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid (PubChem CID 172618282) has the molecular formula C23H22F7NO4 and a molecular weight of 509.42 g/mol. Its IUPAC name is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
• PubChem CID: 172618282
• Molecular Formula: C23H22F7NO4
• Molecular Weight: 509.42 g/mol
• Exact Mass: 509.14
• IUPAC Name: N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
• SMILES: COc1cc(C(F)(F)F)ccc1C1CCCC(C(=O)Nc2ccc(C(F)(F)F)cc2F)C1.O=CO
• InChI: InChI=1S/C22H20F7NO2.CH2O2/c1-32-19-11-15(22(27,28)29)5-7-16(19)12-3-2-4-13(9-12)20(31)30-18-8-6-14(10-17(18)23)21(24,25)26;2-1-3/h5-8,10-13H,2-4,9H2,1H3,(H,30,31);1H,(H,2,3)
• InChIKey: AGLCANZQKJUUQC-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.42
LogP ≤ 5	6.49
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 N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?

The IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid (CID 172618282) is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid.

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

The canonical SMILES for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid is COc1cc(C(F)(F)F)ccc1C1CCCC(C(=O)Nc2ccc(C(F)(F)F)cc2F)C1.O=CO.

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

The InChIKey is AGLCANZQKJUUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F7NO2.CH2O2/c1-32-19-11-15(22(27,28)29)5-7-16(19)12-3-2-4-13(9-12)20(31)30-18-8-6-14(10-17(18)23)21(24,25)26;2-1-3/h5-8,10-13H,2-4,9H2,1H3,(H,30,31);1H,(H,2,3).

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

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid has a molecular weight of 509.42 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid is sourced from PubChem (CID 172618282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).