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

C27H26F7NO4 — CID 172618678

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

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid (PubChem CID 172618678) has the molecular formula C27H26F7NO4 and a molecular weight of 561.49 g/mol. Its IUPAC name is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
• PubChem CID: 172618678
• Molecular Formula: C27H26F7NO4
• Molecular Weight: 561.49 g/mol
• Exact Mass: 561.18
• IUPAC Name: N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
• SMILES: CC(C)(O)C#Cc1cc(C2CCCC(C(=O)Nc3ccc(C(F)(F)F)cc3F)C2)ccc1C(F)(F)F.O=CO
• InChI: InChI=1S/C26H24F7NO2.CH2O2/c1-24(2,36)11-10-17-12-16(6-8-20(17)26(31,32)33)15-4-3-5-18(13-15)23(35)34-22-9-7-19(14-21(22)27)25(28,29)30;2-1-3/h6-9,12,14-15,18,36H,3-5,13H2,1-2H3,(H,34,35);1H,(H,2,3)
• InChIKey: RDWSCOHJUHROPP-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?

The IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid (CID 172618678) is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid.

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

The canonical SMILES for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid is CC(C)(O)C#Cc1cc(C2CCCC(C(=O)Nc3ccc(C(F)(F)F)cc3F)C2)ccc1C(F)(F)F.O=CO.

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

The InChIKey is RDWSCOHJUHROPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7NO2.CH2O2/c1-24(2,36)11-10-17-12-16(6-8-20(17)26(31,32)33)15-4-3-5-18(13-15)23(35)34-22-9-7-19(14-21(22)27)25(28,29)30;2-1-3/h6-9,12,14-15,18,36H,3-5,13H2,1-2H3,(H,34,35);1H,(H,2,3).

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

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid has a molecular weight of 561.49 g/mol, XLogP of 6.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid is sourced from PubChem (CID 172618678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).