4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid

C30H27F5N2O4S — CID 135257763

About 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid

4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid (PubChem CID 135257763) has the molecular formula C30H27F5N2O4S and a molecular weight of 606.61 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 135257763
• Molecular Formula: C30H27F5N2O4S
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.16
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)C2CN(Sc3c(F)c(F)c(F)c(F)c3F)C2)cc1O
• InChI: InChI=1S/C30H27F5N2O4S/c31-23-24(32)26(34)28(27(35)25(23)33)42-36-14-19(15-36)29(39)37(20-10-11-21(30(40)41)22(38)12-20)13-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h6-12,17,19,38H,1-5,13-15H2,(H,40,41)
• InChIKey: AKPPJHLNCUWDBP-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	7.01
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid (CID 135257763) is 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)C2CN(Sc3c(F)c(F)c(F)c(F)c3F)C2)cc1O.

What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid?

The InChIKey is AKPPJHLNCUWDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N2O4S/c31-23-24(32)26(34)28(27(35)25(23)33)42-36-14-19(15-36)29(39)37(20-10-11-21(30(40)41)22(38)12-20)13-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h6-12,17,19,38H,1-5,13-15H2,(H,40,41).

What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid?

4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid has a molecular weight of 606.61 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 135257763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).