2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid

C38H40F3N3O5S — CID 142994839

About 2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid

2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid (PubChem CID 142994839) has the molecular formula C38H40F3N3O5S and a molecular weight of 707.82 g/mol. Its IUPAC name is 2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid
• PubChem CID: 142994839
• Molecular Formula: C38H40F3N3O5S
• Molecular Weight: 707.82 g/mol
• Exact Mass: 707.26
• IUPAC Name: 2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid
• SMILES: CCCCCC1CCC(CNC(=O)c2ccc(-c3nc(CN(C(=O)c4ccc(C(F)(F)F)cc4)c4ccc(O)c(C(=O)O)c4)cs3)cc2)CC1
• InChI: InChI=1S/C38H40F3N3O5S/c1-2-3-4-5-24-6-8-25(9-7-24)21-42-34(46)26-10-12-27(13-11-26)35-43-30(23-50-35)22-44(31-18-19-33(45)32(20-31)37(48)49)36(47)28-14-16-29(17-15-28)38(39,40)41/h10-20,23-25,45H,2-9,21-22H2,1H3,(H,42,46)(H,48,49)
• InChIKey: ZSGCBYDMMGLNCA-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.82
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid?

The IUPAC name of 2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid (CID 142994839) is 2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid.

What is the SMILES notation for 2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid?

The canonical SMILES for 2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid is CCCCCC1CCC(CNC(=O)c2ccc(-c3nc(CN(C(=O)c4ccc(C(F)(F)F)cc4)c4ccc(O)c(C(=O)O)c4)cs3)cc2)CC1.

What is the InChIKey of 2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid?

The InChIKey is ZSGCBYDMMGLNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N3O5S/c1-2-3-4-5-24-6-8-25(9-7-24)21-42-34(46)26-10-12-27(13-11-26)35-43-30(23-50-35)22-44(31-18-19-33(45)32(20-31)37(48)49)36(47)28-14-16-29(17-15-28)38(39,40)41/h10-20,23-25,45H,2-9,21-22H2,1H3,(H,42,46)(H,48,49).

What are the key properties of 2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid?

2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid has a molecular weight of 707.82 g/mol, XLogP of 9.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-[[2-[4-[(4-pentylcyclohexyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-[4-(trifluoromethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 142994839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).