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

C28H25F5N2O4S — CID 135257645

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

4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 135257645) has the molecular formula C28H25F5N2O4S and a molecular weight of 580.58 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 135257645
• Molecular Formula: C28H25F5N2O4S
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.15
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CNSc2c(F)c(F)c(F)c(F)c2F)cc1O
• InChI: InChI=1S/C28H25F5N2O4S/c29-22-23(30)25(32)27(26(33)24(22)31)40-34-13-21(37)35(18-10-11-19(28(38)39)20(36)12-18)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h6-12,16,34,36H,1-5,13-14H2,(H,38,39)
• InChIKey: LOICIVZBKCYFEZ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid (CID 135257645) is 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CNSc2c(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)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid?

The InChIKey is LOICIVZBKCYFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N2O4S/c29-22-23(30)25(32)27(26(33)24(22)31)40-34-13-21(37)35(18-10-11-19(28(38)39)20(36)12-18)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h6-12,16,34,36H,1-5,13-14H2,(H,38,39).

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

4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 580.58 g/mol, XLogP of 6.66, 9 rotatable bonds, 3 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)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 135257645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).