1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol

C32H24Cl2F4N2O2 — CID 71678988

About 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol

1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol (PubChem CID 71678988) has the molecular formula C32H24Cl2F4N2O2 and a molecular weight of 615.45 g/mol. Its IUPAC name is 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol.

Molecular Properties

• Compound Name: 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
• PubChem CID: 71678988
• Molecular Formula: C32H24Cl2F4N2O2
• Molecular Weight: 615.45 g/mol
• Exact Mass: 614.12
• IUPAC Name: 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
• SMILES: OC1(c2ccc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)CN(C(c2ccccc2)c2ccccc2)C1
• InChI: InChI=1S/C32H24Cl2F4N2O2/c33-25-15-24(16-26(34)28(25)35)31(32(36,37)38)17-27(39-42-31)20-11-13-23(14-12-20)30(41)18-40(19-30)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,29,41H,17-19H2/t31-/m0/s1
• InChIKey: JIBSIASZRONXMB-HKBQPEDESA-N
• XLogP: 8.01
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.45
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?

The IUPAC name of 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol (CID 71678988) is 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol.

What is the SMILES notation for 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?

The canonical SMILES for 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol is OC1(c2ccc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)CN(C(c2ccccc2)c2ccccc2)C1.

What is the InChIKey of 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?

The InChIKey is JIBSIASZRONXMB-HKBQPEDESA-N. The full InChI is InChI=1S/C32H24Cl2F4N2O2/c33-25-15-24(16-26(34)28(25)35)31(32(36,37)38)17-27(39-42-31)20-11-13-23(14-12-20)30(41)18-40(19-30)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,29,41H,17-19H2/t31-/m0/s1.

What are the key properties of 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?

1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol has a molecular weight of 615.45 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol is sourced from PubChem (CID 71678988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).