3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

C22H22F3NO3 — CID 18795542

IUPAC3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)c2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C22H22F3NO3/c1-14-18(15-8-5-4-6-9-15)20(28)26(13-29-14)21(2,3)19(27)16-10-7-11-17(12-16)22(23,24)25/h4-12,19,27H,13H2,1-3H3
InChIKeyIVOCCXBFNCFYSK-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.76
Rot. Bonds4

About 3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (PubChem CID 18795542) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
PubChem CID18795542
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)c2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C22H22F3NO3/c1-14-18(15-8-5-4-6-9-15)20(28)26(13-29-14)21(2,3)19(27)16-10-7-11-17(12-16)22(23,24)25/h4-12,19,27H,13H2,1-3H3
InChIKeyIVOCCXBFNCFYSK-UHFFFAOYSA-N
XLogP4.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The IUPAC name of 3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (CID 18795542) is 3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is CC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)c2cccc(C(F)(F)F)c2)CO1.
What is the InChIKey of 3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The InChIKey is IVOCCXBFNCFYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-14-18(15-8-5-4-6-9-15)20(28)26(13-29-14)21(2,3)19(27)16-10-7-11-17(12-16)22(23,24)25/h4-12,19,27H,13H2,1-3H3.
What are the key properties of 3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one has a molecular weight of 405.42 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 18795542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).