(1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one

C26H22F3NO3 — CID 134192696

IUPAC(1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
SMILESCc1ccc([C@@H]2O[C@H](c3ccc(C(F)(F)F)cc3)C3C(=O)OC[C@H](c4ccccc4)N32)cc1
InChIInChI=1S/C26H22F3NO3/c1-16-7-9-19(10-8-16)24-30-21(17-5-3-2-4-6-17)15-32-25(31)22(30)23(33-24)18-11-13-20(14-12-18)26(27,28)29/h2-14,21-24H,15H2,1H3/t21-,22?,23-,24+/m1/s1
InChIKeyGLRVJQBOVXDLQE-XALAGWIPSA-N
MW453.46 g/mol
LogP5.75
Rot. Bonds3

About (1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one

(1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one (PubChem CID 134192696) has the molecular formula C26H22F3NO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is (1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one.

Molecular Properties

Compound Name(1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
PubChem CID134192696
Molecular FormulaC26H22F3NO3
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name(1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
SMILESCc1ccc([C@@H]2O[C@H](c3ccc(C(F)(F)F)cc3)C3C(=O)OC[C@H](c4ccccc4)N32)cc1
InChIInChI=1S/C26H22F3NO3/c1-16-7-9-19(10-8-16)24-30-21(17-5-3-2-4-6-17)15-32-25(31)22(30)23(33-24)18-11-13-20(14-12-18)26(27,28)29/h2-14,21-24H,15H2,1H3/t21-,22?,23-,24+/m1/s1
InChIKeyGLRVJQBOVXDLQE-XALAGWIPSA-N
XLogP5.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one?
The IUPAC name of (1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one (CID 134192696) is (1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one.
What is the SMILES notation for (1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one?
The canonical SMILES for (1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one is Cc1ccc([C@@H]2O[C@H](c3ccc(C(F)(F)F)cc3)C3C(=O)OC[C@H](c4ccccc4)N32)cc1.
What is the InChIKey of (1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one?
The InChIKey is GLRVJQBOVXDLQE-XALAGWIPSA-N. The full InChI is InChI=1S/C26H22F3NO3/c1-16-7-9-19(10-8-16)24-30-21(17-5-3-2-4-6-17)15-32-25(31)22(30)23(33-24)18-11-13-20(14-12-18)26(27,28)29/h2-14,21-24H,15H2,1H3/t21-,22?,23-,24+/m1/s1.
What are the key properties of (1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one?
(1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one has a molecular weight of 453.46 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one is sourced from PubChem (CID 134192696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).