3-(4-bromophenyl)-5-(cyclopropylmethoxy)-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid

C25H26BrF4NO4 — CID 172618580

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

3-(4-bromophenyl)-5-(cyclopropylmethoxy)-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid (PubChem CID 172618580) has the molecular formula C25H26BrF4NO4 and a molecular weight of 560.38 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(cyclopropylmethoxy)-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-5-(cyclopropylmethoxy)-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
• PubChem CID: 172618580
• Molecular Formula: C25H26BrF4NO4
• Molecular Weight: 560.38 g/mol
• Exact Mass: 559.10
• IUPAC Name: 3-(4-bromophenyl)-5-(cyclopropylmethoxy)-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1F)C1CC(OCC2CC2)CC(c2ccc(Br)cc2)C1.O=CO
• InChI: InChI=1S/C24H24BrF4NO2.CH2O2/c25-19-6-3-15(4-7-19)16-9-17(11-20(10-16)32-13-14-1-2-14)23(31)30-22-8-5-18(12-21(22)26)24(27,28)29;2-1-3/h3-8,12,14,16-17,20H,1-2,9-11,13H2,(H,30,31);1H,(H,2,3)
• InChIKey: DXIAGTYWTVPFSM-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.38
LogP ≤ 5	6.63
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-bromophenyl)-5-(cyclopropylmethoxy)-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?

The IUPAC name of 3-(4-bromophenyl)-5-(cyclopropylmethoxy)-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid (CID 172618580) is 3-(4-bromophenyl)-5-(cyclopropylmethoxy)-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid.

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

The canonical SMILES for 3-(4-bromophenyl)-5-(cyclopropylmethoxy)-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid is O=C(Nc1ccc(C(F)(F)F)cc1F)C1CC(OCC2CC2)CC(c2ccc(Br)cc2)C1.O=CO.

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

The InChIKey is DXIAGTYWTVPFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF4NO2.CH2O2/c25-19-6-3-15(4-7-19)16-9-17(11-20(10-16)32-13-14-1-2-14)23(31)30-22-8-5-18(12-21(22)26)24(27,28)29;2-1-3/h3-8,12,14,16-17,20H,1-2,9-11,13H2,(H,30,31);1H,(H,2,3).

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

3-(4-bromophenyl)-5-(cyclopropylmethoxy)-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid has a molecular weight of 560.38 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-5-(cyclopropylmethoxy)-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid is sourced from PubChem (CID 172618580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).