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

C35H27F9N2O6S — CID 73334352

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

4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 73334352) has the molecular formula C35H27F9N2O6S and a molecular weight of 774.66 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 73334352
• Molecular Formula: C35H27F9N2O6S
• Molecular Weight: 774.66 g/mol
• Exact Mass: 774.14
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2c(F)c(F)cc(F)c2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
• InChI: InChI=1S/C35H27F9N2O6S/c36-23-13-24(37)28(39)22(27(23)38)15-45(53(51,52)34-32(43)30(41)29(40)31(42)33(34)44)16-26(48)46(20-10-11-21(35(49)50)25(47)12-20)14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h6-13,18,47H,1-5,14-16H2,(H,49,50)
• InChIKey: DAHGYKQHKQKZGE-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.66
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid (CID 73334352) is 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,3,5,6-tetrafluorophenyl)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-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2c(F)c(F)cc(F)c2F)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-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid?

The InChIKey is DAHGYKQHKQKZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F9N2O6S/c36-23-13-24(37)28(39)22(27(23)38)15-45(53(51,52)34-32(43)30(41)29(40)31(42)33(34)44)16-26(48)46(20-10-11-21(35(49)50)25(47)12-20)14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h6-13,18,47H,1-5,14-16H2,(H,49,50).

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

4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 774.66 g/mol, XLogP of 7.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 73334352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).