4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid

C27H26F4N2O8S — CID 167110590

About 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid

4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid (PubChem CID 167110590) has the molecular formula C27H26F4N2O8S and a molecular weight of 614.57 g/mol. Its IUPAC name is 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid
• PubChem CID: 167110590
• Molecular Formula: C27H26F4N2O8S
• Molecular Weight: 614.57 g/mol
• Exact Mass: 614.13
• IUPAC Name: 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid
• SMILES: COc1cc(F)c(OCCCC(=O)O)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
• InChI: InChI=1S/C27H26F4N2O8S/c1-40-20-13-19(28)21(41-9-3-6-22(34)35)12-18(20)25(36)33-24-15-8-7-14(10-15)23(24)26(37)32-16-4-2-5-17(11-16)42(38,39)27(29,30)31/h2,4-5,7-8,11-15,23-24H,3,6,9-10H2,1H3,(H,32,37)(H,33,36)(H,34,35)/t14-,15+,23+,24-/m1/s1
• InChIKey: IKNRNMFEEGFZSS-PBNMTAJQSA-N
• XLogP: 3.93
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.57
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid (CID 167110590) is 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid is COc1cc(F)c(OCCCC(=O)O)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2.

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

The InChIKey is IKNRNMFEEGFZSS-PBNMTAJQSA-N. The full InChI is InChI=1S/C27H26F4N2O8S/c1-40-20-13-19(28)21(41-9-3-6-22(34)35)12-18(20)25(36)33-24-15-8-7-14(10-15)23(24)26(37)32-16-4-2-5-17(11-16)42(38,39)27(29,30)31/h2,4-5,7-8,11-15,23-24H,3,6,9-10H2,1H3,(H,32,37)(H,33,36)(H,34,35)/t14-,15+,23+,24-/m1/s1.

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

4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid has a molecular weight of 614.57 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid is sourced from PubChem (CID 167110590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).