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

C27H24F5N3O4S — CID 135257868

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

2-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]-1,3-oxazole-4-carboxylic acid (PubChem CID 135257868) has the molecular formula C27H24F5N3O4S and a molecular weight of 581.56 g/mol. Its IUPAC name is 2-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 135257868
• Molecular Formula: C27H24F5N3O4S
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.14
• IUPAC Name: 2-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]-1,3-oxazole-4-carboxylic acid
• SMILES: O=C(O)c1coc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2Sc2c(F)c(F)c(F)c(F)c2F)n1
• InChI: InChI=1S/C27H24F5N3O4S/c28-19-20(29)22(31)24(23(32)21(19)30)40-35-11-10-18(35)25(36)34(27-33-17(13-39-27)26(37)38)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h6-9,13,15,18H,1-5,10-12H2,(H,37,38)/t18-/m1/s1
• InChIKey: ZARHMSGABUUOPI-GOSISDBHSA-N
• XLogP: 6.43
• TPSA: 86.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]-1,3-oxazole-4-carboxylic acid?

The IUPAC name of 2-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]-1,3-oxazole-4-carboxylic acid (CID 135257868) is 2-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]-1,3-oxazole-4-carboxylic acid.

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

The canonical SMILES for 2-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2Sc2c(F)c(F)c(F)c(F)c2F)n1.

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

The InChIKey is ZARHMSGABUUOPI-GOSISDBHSA-N. The full InChI is InChI=1S/C27H24F5N3O4S/c28-19-20(29)22(31)24(23(32)21(19)30)40-35-11-10-18(35)25(36)34(27-33-17(13-39-27)26(37)38)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h6-9,13,15,18H,1-5,10-12H2,(H,37,38)/t18-/m1/s1.

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

2-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]-1,3-oxazole-4-carboxylic acid has a molecular weight of 581.56 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-2-carbonyl]amino]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 135257868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).