4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid

C31H28F4N2O8S — CID 163396120

About 4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid

4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid (PubChem CID 163396120) has the molecular formula C31H28F4N2O8S and a molecular weight of 664.63 g/mol. Its IUPAC name is 4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid
• PubChem CID: 163396120
• Molecular Formula: C31H28F4N2O8S
• Molecular Weight: 664.63 g/mol
• Exact Mass: 664.15
• IUPAC Name: 4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid
• SMILES: COc1cc(F)c(OCc2ccc(C(=O)O)cc2)cc1C(=O)NC1C2CCC(C2)C1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
• InChI: InChI=1S/C31H28F4N2O8S/c1-44-24-14-23(32)25(45-15-16-5-7-17(8-6-16)30(40)41)13-22(24)28(38)37-27-19-10-9-18(11-19)26(27)29(39)36-20-3-2-4-21(12-20)46(42,43)31(33,34)35/h2-8,12-14,18-19,26-27H,9-11,15H2,1H3,(H,36,39)(H,37,38)(H,40,41)
• InChIKey: LFTPHJQRAWPBLB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.63
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid (CID 163396120) is 4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid is COc1cc(F)c(OCc2ccc(C(=O)O)cc2)cc1C(=O)NC1C2CCC(C2)C1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.

What is the InChIKey of 4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid?

The InChIKey is LFTPHJQRAWPBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N2O8S/c1-44-24-14-23(32)25(45-15-16-5-7-17(8-6-16)30(40)41)13-22(24)28(38)37-27-19-10-9-18(11-19)26(27)29(39)36-20-3-2-4-21(12-20)46(42,43)31(33,34)35/h2-8,12-14,18-19,26-27H,9-11,15H2,1H3,(H,36,39)(H,37,38)(H,40,41).

What are the key properties of 4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid?

4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid has a molecular weight of 664.63 g/mol, XLogP of 5.19, 10 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-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 163396120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).