2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole

C44H28F10N2O3S — CID 158518278

IUPAC2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CO1.Fc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CS1
InChIInChI=1S/C22H14F5NO2.C22H14F5NOS/c23-17-2-1-3-18(24)20(17)21-28-19(12-29-21)15-6-4-13(5-7-15)14-8-10-16(11-9-14)30-22(25,26)27;23-17-2-1-3-18(24)20(17)21-28-19(12-30-21)15-6-4-13(5-7-15)14-8-10-16(11-9-14)29-22(25,26)27/h2*1-11,19H,12H2
InChIKeyHLWYWYKXDAMZSF-UHFFFAOYSA-N
MW854.77 g/mol
LogP12.81
Rot. Bonds8

About 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole

2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole (PubChem CID 158518278) has the molecular formula C44H28F10N2O3S and a molecular weight of 854.77 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole
PubChem CID158518278
Molecular FormulaC44H28F10N2O3S
Molecular Weight854.77 g/mol
Exact Mass854.17
IUPAC Name2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CO1.Fc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CS1
InChIInChI=1S/C22H14F5NO2.C22H14F5NOS/c23-17-2-1-3-18(24)20(17)21-28-19(12-29-21)15-6-4-13(5-7-15)14-8-10-16(11-9-14)30-22(25,26)27;23-17-2-1-3-18(24)20(17)21-28-19(12-30-21)15-6-4-13(5-7-15)14-8-10-16(11-9-14)29-22(25,26)27/h2*1-11,19H,12H2
InChIKeyHLWYWYKXDAMZSF-UHFFFAOYSA-N
XLogP12.81
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.77
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole (CID 158518278) is 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole is Fc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CO1.Fc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CS1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is HLWYWYKXDAMZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5NO2.C22H14F5NOS/c23-17-2-1-3-18(24)20(17)21-28-19(12-29-21)15-6-4-13(5-7-15)14-8-10-16(11-9-14)30-22(25,26)27;23-17-2-1-3-18(24)20(17)21-28-19(12-30-21)15-6-4-13(5-7-15)14-8-10-16(11-9-14)29-22(25,26)27/h2*1-11,19H,12H2.
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole?
2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 854.77 g/mol, XLogP of 12.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 158518278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).