3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

C23H22F4N2O6S — CID 167110966

About 3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 167110966) has the molecular formula C23H22F4N2O6S and a molecular weight of 530.50 g/mol. Its IUPAC name is 3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 167110966
• Molecular Formula: C23H22F4N2O6S
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.11
• IUPAC Name: 3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: COc1cc(F)c(O)cc1C(=O)NC1C2CCC(C2)C1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
• InChI: InChI=1S/C23H22F4N2O6S/c1-35-18-10-16(24)17(30)9-15(18)21(31)29-20-12-6-5-11(7-12)19(20)22(32)28-13-3-2-4-14(8-13)36(33,34)23(25,26)27/h2-4,8-12,19-20,30H,5-7H2,1H3,(H,28,32)(H,29,31)
• InChIKey: RCAVPFLXURRJRJ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of 3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 167110966) is 3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for 3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for 3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is COc1cc(F)c(O)cc1C(=O)NC1C2CCC(C2)C1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.

What is the InChIKey of 3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is RCAVPFLXURRJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O6S/c1-35-18-10-16(24)17(30)9-15(18)21(31)29-20-12-6-5-11(7-12)19(20)22(32)28-13-3-2-4-14(8-13)36(33,34)23(25,26)27/h2-4,8-12,19-20,30H,5-7H2,1H3,(H,28,32)(H,29,31).

What are the key properties of 3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 530.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 167110966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).