(5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

C32H24Cl2F4N2O — CID 71678471

IUPAC(5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFC1(c2ccc(C3=NO[C@](c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C32H24Cl2F4N2O/c33-26-15-25(16-27(34)17-26)31(32(36,37)38)18-28(39-41-31)21-11-13-24(14-12-21)30(35)19-40(20-30)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17,29H,18-20H2/t31-/m1/s1
InChIKeyZPMASNYEZBXLBM-WJOKGBTCSA-N
MW599.46 g/mol
LogP8.85
Rot. Bonds6

About (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

(5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 71678471) has the molecular formula C32H24Cl2F4N2O and a molecular weight of 599.46 g/mol. Its IUPAC name is (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID71678471
Molecular FormulaC32H24Cl2F4N2O
Molecular Weight599.46 g/mol
Exact Mass598.12
IUPAC Name(5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFC1(c2ccc(C3=NO[C@](c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C32H24Cl2F4N2O/c33-26-15-25(16-27(34)17-26)31(32(36,37)38)18-28(39-41-31)21-11-13-24(14-12-21)30(35)19-40(20-30)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17,29H,18-20H2/t31-/m1/s1
InChIKeyZPMASNYEZBXLBM-WJOKGBTCSA-N
XLogP8.85
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.46
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 71678471) is (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is FC1(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 (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is ZPMASNYEZBXLBM-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H24Cl2F4N2O/c33-26-15-25(16-27(34)17-26)31(32(36,37)38)18-28(39-41-31)21-11-13-24(14-12-21)30(35)19-40(20-30)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17,29H,18-20H2/t31-/m1/s1.
What are the key properties of (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
(5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 599.46 g/mol, XLogP of 8.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 71678471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).