benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate

C27H20Cl3F3N2O4 — CID 71678306

About benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate

benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate (PubChem CID 71678306) has the molecular formula C27H20Cl3F3N2O4 and a molecular weight of 599.82 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate
• PubChem CID: 71678306
• Molecular Formula: C27H20Cl3F3N2O4
• Molecular Weight: 599.82 g/mol
• Exact Mass: 598.04
• IUPAC Name: benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate
• SMILES: O=C(OCc1ccccc1)N1CC(O)(c2ccc(C3=NO[C@@](c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C27H20Cl3F3N2O4/c28-20-10-19(11-21(29)23(20)30)26(27(31,32)33)12-22(34-39-26)17-6-8-18(9-7-17)25(37)14-35(15-25)24(36)38-13-16-4-2-1-3-5-16/h1-11,37H,12-15H2/t26-/m0/s1
• InChIKey: JVTVKBGCVBMOGX-SANMLTNESA-N
• XLogP: 7.07
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.82
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate?

The IUPAC name of benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate (CID 71678306) is benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate.

What is the SMILES notation for benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate?

The canonical SMILES for benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(O)(c2ccc(C3=NO[C@@](c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.

What is the InChIKey of benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate?

The InChIKey is JVTVKBGCVBMOGX-SANMLTNESA-N. The full InChI is InChI=1S/C27H20Cl3F3N2O4/c28-20-10-19(11-21(29)23(20)30)26(27(31,32)33)12-22(34-39-26)17-6-8-18(9-7-17)25(37)14-35(15-25)24(36)38-13-16-4-2-1-3-5-16/h1-11,37H,12-15H2/t26-/m0/s1.

What are the key properties of benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate?

benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate has a molecular weight of 599.82 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-hydroxy-3-[4-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 71678306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).