methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate

C30H24F4N2O6S — CID 163396151

About methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate

methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate (PubChem CID 163396151) has the molecular formula C30H24F4N2O6S and a molecular weight of 616.59 g/mol. Its IUPAC name is methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate
• PubChem CID: 163396151
• Molecular Formula: C30H24F4N2O6S
• Molecular Weight: 616.59 g/mol
• Exact Mass: 616.13
• IUPAC Name: methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate
• SMILES: COC(=O)c1ccc(-c2cc(C(=O)N[C@H]3[C@@H](C(=O)Nc4cccc(S(=O)(=O)C(F)(F)F)c4)[C@@H]4C=C[C@H]3C4)ccc2F)cc1
• InChI: InChI=1S/C30H24F4N2O6S/c1-42-29(39)17-7-5-16(6-8-17)23-14-20(11-12-24(23)31)27(37)36-26-19-10-9-18(13-19)25(26)28(38)35-21-3-2-4-22(15-21)43(40,41)30(32,33)34/h2-12,14-15,18-19,25-26H,13H2,1H3,(H,35,38)(H,36,37)/t18-,19+,25+,26-/m1/s1
• InChIKey: XTAKNFXVZGVOEM-XOSANVASSA-N
• XLogP: 5.13
• TPSA: 118.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.59
LogP ≤ 5	5.13
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-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate?

The IUPAC name of methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate (CID 163396151) is methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate.

What is the SMILES notation for methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate?

The canonical SMILES for methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate is COC(=O)c1ccc(-c2cc(C(=O)N[C@H]3[C@@H](C(=O)Nc4cccc(S(=O)(=O)C(F)(F)F)c4)[C@@H]4C=C[C@H]3C4)ccc2F)cc1.

What is the InChIKey of methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate?

The InChIKey is XTAKNFXVZGVOEM-XOSANVASSA-N. The full InChI is InChI=1S/C30H24F4N2O6S/c1-42-29(39)17-7-5-16(6-8-17)23-14-20(11-12-24(23)31)27(37)36-26-19-10-9-18(13-19)25(26)28(38)35-21-3-2-4-22(15-21)43(40,41)30(32,33)34/h2-12,14-15,18-19,25-26H,13H2,1H3,(H,35,38)(H,36,37)/t18-,19+,25+,26-/m1/s1.

What are the key properties of methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate?

methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate has a molecular weight of 616.59 g/mol, XLogP of 5.13, 7 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-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate is sourced from PubChem (CID 163396151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).