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

C32H25Cl2F3N2O2 — CID 71678987

IUPAC1-benzhydryl-3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
SMILESOC1(c2ccc(C3=NO[C@@](c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C32H25Cl2F3N2O2/c33-26-15-25(16-27(34)17-26)31(32(35,36)37)18-28(38-41-31)21-11-13-24(14-12-21)30(40)19-39(20-30)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17,29,40H,18-20H2/t31-/m0/s1
InChIKeyWQBCZPJEJFCQOW-HKBQPEDESA-N
MW597.46 g/mol
LogP7.87
Rot. Bonds6

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

1-benzhydryl-3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol (PubChem CID 71678987) has the molecular formula C32H25Cl2F3N2O2 and a molecular weight of 597.46 g/mol. Its IUPAC name is 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol.

Molecular Properties

Compound Name1-benzhydryl-3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
PubChem CID71678987
Molecular FormulaC32H25Cl2F3N2O2
Molecular Weight597.46 g/mol
Exact Mass596.12
IUPAC Name1-benzhydryl-3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
SMILESOC1(c2ccc(C3=NO[C@@](c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C32H25Cl2F3N2O2/c33-26-15-25(16-27(34)17-26)31(32(35,36)37)18-28(38-41-31)21-11-13-24(14-12-21)30(40)19-39(20-30)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17,29,40H,18-20H2/t31-/m0/s1
InChIKeyWQBCZPJEJFCQOW-HKBQPEDESA-N
XLogP7.87
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.46
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The IUPAC name of 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol (CID 71678987) is 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichlorophenyl)-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-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The canonical SMILES for 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol is OC1(c2ccc(C3=NO[C@@](c4cc(Cl)cc(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-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The InChIKey is WQBCZPJEJFCQOW-HKBQPEDESA-N. The full InChI is InChI=1S/C32H25Cl2F3N2O2/c33-26-15-25(16-27(34)17-26)31(32(35,36)37)18-28(38-41-31)21-11-13-24(14-12-21)30(40)19-39(20-30)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17,29,40H,18-20H2/t31-/m0/s1.
What are the key properties of 1-benzhydryl-3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
1-benzhydryl-3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol has a molecular weight of 597.46 g/mol, XLogP of 7.87, 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-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol is sourced from PubChem (CID 71678987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).