1-benzhydryl-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol

C32H24Cl3F3N2O2 — CID 71679155

IUPAC1-benzhydryl-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
SMILESOC1(c2ccc(C3=NO[C@](c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C32H24Cl3F3N2O2/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-/m1/s1
InChIKeyAOZHVTFNXDMYRE-WJOKGBTCSA-N
MW631.91 g/mol
LogP8.52
Rot. Bonds6

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

1-benzhydryl-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol (PubChem CID 71679155) has the molecular formula C32H24Cl3F3N2O2 and a molecular weight of 631.91 g/mol. Its IUPAC name is 1-benzhydryl-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol.

Molecular Properties

Compound Name1-benzhydryl-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
PubChem CID71679155
Molecular FormulaC32H24Cl3F3N2O2
Molecular Weight631.91 g/mol
Exact Mass630.09
IUPAC Name1-benzhydryl-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
SMILESOC1(c2ccc(C3=NO[C@](c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C32H24Cl3F3N2O2/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-/m1/s1
InChIKeyAOZHVTFNXDMYRE-WJOKGBTCSA-N
XLogP8.52
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.91
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The IUPAC name of 1-benzhydryl-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol (CID 71679155) is 1-benzhydryl-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol.
What is the SMILES notation for 1-benzhydryl-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The canonical SMILES for 1-benzhydryl-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol is OC1(c2ccc(C3=NO[C@](c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-benzhydryl-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The InChIKey is AOZHVTFNXDMYRE-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H24Cl3F3N2O2/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-/m1/s1.
What are the key properties of 1-benzhydryl-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
1-benzhydryl-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol has a molecular weight of 631.91 g/mol, XLogP of 8.52, 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-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol is sourced from PubChem (CID 71679155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).