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

C32H23Cl3F4N2O — CID 71679324

IUPAC(5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFC1(c2ccc(C3=NO[C@@](c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C32H23Cl3F4N2O/c33-25-15-24(16-26(34)28(25)35)31(32(37,38)39)17-27(40-42-31)20-11-13-23(14-12-20)30(36)18-41(19-30)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,29H,17-19H2/t31-/m0/s1
InChIKeyQINCLOKAVIHKJZ-HKBQPEDESA-N
MW633.90 g/mol
LogP9.50
Rot. Bonds6

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

(5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 71679324) has the molecular formula C32H23Cl3F4N2O and a molecular weight of 633.90 g/mol. Its IUPAC name is (5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID71679324
Molecular FormulaC32H23Cl3F4N2O
Molecular Weight633.90 g/mol
Exact Mass632.08
IUPAC Name(5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFC1(c2ccc(C3=NO[C@@](c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C32H23Cl3F4N2O/c33-25-15-24(16-26(34)28(25)35)31(32(37,38)39)17-27(40-42-31)20-11-13-23(14-12-20)30(36)18-41(19-30)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,29H,17-19H2/t31-/m0/s1
InChIKeyQINCLOKAVIHKJZ-HKBQPEDESA-N
XLogP9.50
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.90
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of (5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 71679324) is (5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for (5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for (5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is FC1(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 (5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is QINCLOKAVIHKJZ-HKBQPEDESA-N. The full InChI is InChI=1S/C32H23Cl3F4N2O/c33-25-15-24(16-26(34)28(25)35)31(32(37,38)39)17-27(40-42-31)20-11-13-23(14-12-20)30(36)18-41(19-30)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,29H,17-19H2/t31-/m0/s1.
What are the key properties of (5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
(5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 633.90 g/mol, XLogP of 9.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 71679324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).