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

C33H23Cl2F7N2O — CID 71678472

IUPAC(5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFC(F)(F)c1cc([C@@]2(C(F)(F)F)CC(c3ccc(C4(F)CN(C(c5ccccc5)c5ccccc5)C4)cc3)=NO2)cc(Cl)c1Cl
InChIInChI=1S/C33H23Cl2F7N2O/c34-26-16-24(15-25(28(26)35)32(37,38)39)31(33(40,41)42)17-27(43-45-31)20-11-13-23(14-12-20)30(36)18-44(19-30)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,29H,17-19H2/t31-/m1/s1
InChIKeyMZVTWOSVBKAVAD-WJOKGBTCSA-N
MW667.45 g/mol
LogP9.86
Rot. Bonds6

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

(5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 71678472) has the molecular formula C33H23Cl2F7N2O and a molecular weight of 667.45 g/mol. Its IUPAC name is (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID71678472
Molecular FormulaC33H23Cl2F7N2O
Molecular Weight667.45 g/mol
Exact Mass666.11
IUPAC Name(5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFC(F)(F)c1cc([C@@]2(C(F)(F)F)CC(c3ccc(C4(F)CN(C(c5ccccc5)c5ccccc5)C4)cc3)=NO2)cc(Cl)c1Cl
InChIInChI=1S/C33H23Cl2F7N2O/c34-26-16-24(15-25(28(26)35)32(37,38)39)31(33(40,41)42)17-27(43-45-31)20-11-13-23(14-12-20)30(36)18-44(19-30)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,29H,17-19H2/t31-/m1/s1
InChIKeyMZVTWOSVBKAVAD-WJOKGBTCSA-N
XLogP9.86
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.45
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole (CID 71678472) is (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole is FC(F)(F)c1cc([C@@]2(C(F)(F)F)CC(c3ccc(C4(F)CN(C(c5ccccc5)c5ccccc5)C4)cc3)=NO2)cc(Cl)c1Cl.
What is the InChIKey of (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is MZVTWOSVBKAVAD-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H23Cl2F7N2O/c34-26-16-24(15-25(28(26)35)32(37,38)39)31(33(40,41)42)17-27(43-45-31)20-11-13-23(14-12-20)30(36)18-44(19-30)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,29H,17-19H2/t31-/m1/s1.
What are the key properties of (5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
(5R)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 667.45 g/mol, XLogP of 9.86, 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-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 71678472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).