4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid

C30H23F2N3O5 — CID 167398327

About 4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid

4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid (PubChem CID 167398327) has the molecular formula C30H23F2N3O5 and a molecular weight of 543.53 g/mol. Its IUPAC name is 4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid
• PubChem CID: 167398327
• Molecular Formula: C30H23F2N3O5
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.16
• IUPAC Name: 4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid
• SMILES: COc1cc(F)c(-c2ccc(C(=O)O)cc2)cc1C(=O)N[C@@H]1[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C30H23F2N3O5/c1-40-25-13-24(32)21(15-2-4-16(5-3-15)30(38)39)12-22(25)28(36)35-27-18-7-6-17(10-18)26(27)29(37)34-20-8-9-23(31)19(11-20)14-33/h2-9,11-13,17-18,26-27H,10H2,1H3,(H,34,37)(H,35,36)(H,38,39)/t17-,18+,26+,27-/m0/s1
• InChIKey: YWZYWHHAEGMEKB-YZTMNEGYSA-N
• XLogP: 4.77
• TPSA: 128.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid?

The IUPAC name of 4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid (CID 167398327) is 4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid.

What is the SMILES notation for 4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid?

The canonical SMILES for 4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2)cc1C(=O)N[C@@H]1[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]2C=C[C@@H]1C2.

What is the InChIKey of 4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid?

The InChIKey is YWZYWHHAEGMEKB-YZTMNEGYSA-N. The full InChI is InChI=1S/C30H23F2N3O5/c1-40-25-13-24(32)21(15-2-4-16(5-3-15)30(38)39)12-22(25)28(36)35-27-18-7-6-17(10-18)26(27)29(37)34-20-8-9-23(31)19(11-20)14-33/h2-9,11-13,17-18,26-27H,10H2,1H3,(H,34,37)(H,35,36)(H,38,39)/t17-,18+,26+,27-/m0/s1.

What are the key properties of 4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid?

4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid has a molecular weight of 543.53 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid is sourced from PubChem (CID 167398327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).