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

C23H22F3NO3 — CID 18795455

IUPAC6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)Cc2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C23H22F3NO3/c1-15-20(17-9-5-4-6-10-17)21(29)27(14-30-15)22(2,3)19(28)13-16-8-7-11-18(12-16)23(24,25)26/h4-12H,13-14H2,1-3H3
InChIKeyVDSDYDBAIVUIKQ-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.84
Rot. Bonds5

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

6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one (PubChem CID 18795455) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one
PubChem CID18795455
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)Cc2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C23H22F3NO3/c1-15-20(17-9-5-4-6-10-17)21(29)27(14-30-15)22(2,3)19(28)13-16-8-7-11-18(12-16)23(24,25)26/h4-12H,13-14H2,1-3H3
InChIKeyVDSDYDBAIVUIKQ-UHFFFAOYSA-N
XLogP4.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one?
The IUPAC name of 6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one (CID 18795455) is 6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one is CC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)Cc2cccc(C(F)(F)F)c2)CO1.
What is the InChIKey of 6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one?
The InChIKey is VDSDYDBAIVUIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-15-20(17-9-5-4-6-10-17)21(29)27(14-30-15)22(2,3)19(28)13-16-8-7-11-18(12-16)23(24,25)26/h4-12H,13-14H2,1-3H3.
What are the key properties of 6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one?
6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one has a molecular weight of 417.43 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-5-phenyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 18795455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).