4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid

C36H30F8N2O7S — CID 73334151

About 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid

4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 73334151) has the molecular formula C36H30F8N2O7S and a molecular weight of 786.69 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 73334151
• Molecular Formula: C36H30F8N2O7S
• Molecular Weight: 786.69 g/mol
• Exact Mass: 786.16
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccccc2OC(F)(F)F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
• InChI: InChI=1S/C36H30F8N2O7S/c37-29-30(38)32(40)34(33(41)31(29)39)54(51,52)45(18-23-8-4-5-9-27(23)53-36(42,43)44)19-28(48)46(24-14-15-25(35(49)50)26(47)16-24)17-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h4-5,8-16,21,47H,1-3,6-7,17-19H2,(H,49,50)
• InChIKey: CUUFNRPHBWJLJO-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.69
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid (CID 73334151) is 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccccc2OC(F)(F)F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.

What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid?

The InChIKey is CUUFNRPHBWJLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F8N2O7S/c37-29-30(38)32(40)34(33(41)31(29)39)54(51,52)45(18-23-8-4-5-9-27(23)53-36(42,43)44)19-28(48)46(24-14-15-25(35(49)50)26(47)16-24)17-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h4-5,8-16,21,47H,1-3,6-7,17-19H2,(H,49,50).

What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid?

4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 786.69 g/mol, XLogP of 8.16, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 73334151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).