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

C29H26ClF5N2O3S — CID 135257698

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

3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]benzoic acid (PubChem CID 135257698) has the molecular formula C29H26ClF5N2O3S and a molecular weight of 613.05 g/mol. Its IUPAC name is 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]benzoic acid
• PubChem CID: 135257698
• Molecular Formula: C29H26ClF5N2O3S
• Molecular Weight: 613.05 g/mol
• Exact Mass: 612.13
• IUPAC Name: 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]benzoic acid
• SMILES: CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1Cl)Sc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C29H26ClF5N2O3S/c1-36(41-28-26(34)24(32)23(31)25(33)27(28)35)15-22(38)37(21-12-11-19(29(39)40)13-20(21)30)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-13,17H,2-6,14-15H2,1H3,(H,39,40)
• InChIKey: WLEJWXWQOLLZSI-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.05
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]benzoic acid (CID 135257698) is 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]benzoic acid.

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

The canonical SMILES for 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]benzoic acid is CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1Cl)Sc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]benzoic acid?

The InChIKey is WLEJWXWQOLLZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF5N2O3S/c1-36(41-28-26(34)24(32)23(31)25(33)27(28)35)15-22(38)37(21-12-11-19(29(39)40)13-20(21)30)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-13,17H,2-6,14-15H2,1H3,(H,39,40).

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

3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]benzoic acid has a molecular weight of 613.05 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]benzoic acid is sourced from PubChem (CID 135257698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).