methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate

C31H31F5N2O6 — CID 167111011

About methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate

methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate (PubChem CID 167111011) has the molecular formula C31H31F5N2O6 and a molecular weight of 622.59 g/mol. Its IUPAC name is methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate
• PubChem CID: 167111011
• Molecular Formula: C31H31F5N2O6
• Molecular Weight: 622.59 g/mol
• Exact Mass: 622.21
• IUPAC Name: methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(Oc2cc(C(=O)NC3C4C=CC(C4)C3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c(OC)cc2F)CC1
• InChI: InChI=1S/C31H31F5N2O6/c1-42-24-14-23(33)25(44-19-8-5-15(6-9-19)30(41)43-2)13-20(24)28(39)38-27-17-4-3-16(11-17)26(27)29(40)37-18-7-10-22(32)21(12-18)31(34,35)36/h3-4,7,10,12-17,19,26-27H,5-6,8-9,11H2,1-2H3,(H,37,40)(H,38,39)
• InChIKey: MTDVUSVNXJLDLP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate (CID 167111011) is methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(Oc2cc(C(=O)NC3C4C=CC(C4)C3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c(OC)cc2F)CC1.

What is the InChIKey of methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate?

The InChIKey is MTDVUSVNXJLDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5N2O6/c1-42-24-14-23(33)25(44-19-8-5-15(6-9-19)30(41)43-2)13-20(24)28(39)38-27-17-4-3-16(11-17)26(27)29(40)37-18-7-10-22(32)21(12-18)31(34,35)36/h3-4,7,10,12-17,19,26-27H,5-6,8-9,11H2,1-2H3,(H,37,40)(H,38,39).

What are the key properties of methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate?

methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate has a molecular weight of 622.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 167111011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).