N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide

C21H20F4N2O3S — CID 57098165

IUPACN-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide
SMILESCC1=C(c2ccc(C)s2)C(=O)N(C(C)(C)C(=O)Nc2cc(C(F)(F)F)ccc2F)CO1
InChIInChI=1S/C21H20F4N2O3S/c1-11-5-8-16(31-11)17-12(2)30-10-27(18(17)28)20(3,4)19(29)26-15-9-13(21(23,24)25)6-7-14(15)22/h5-9H,10H2,1-4H3,(H,26,29)
InChIKeyUMNUOULIDMLPEY-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.18
Rot. Bonds4

About N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide

N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide (PubChem CID 57098165) has the molecular formula C21H20F4N2O3S and a molecular weight of 456.46 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide
PubChem CID57098165
Molecular FormulaC21H20F4N2O3S
Molecular Weight456.46 g/mol
Exact Mass456.11
IUPAC NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide
SMILESCC1=C(c2ccc(C)s2)C(=O)N(C(C)(C)C(=O)Nc2cc(C(F)(F)F)ccc2F)CO1
InChIInChI=1S/C21H20F4N2O3S/c1-11-5-8-16(31-11)17-12(2)30-10-27(18(17)28)20(3,4)19(29)26-15-9-13(21(23,24)25)6-7-14(15)22/h5-9H,10H2,1-4H3,(H,26,29)
InChIKeyUMNUOULIDMLPEY-UHFFFAOYSA-N
XLogP5.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide?
The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide (CID 57098165) is N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide.
What is the SMILES notation for N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide?
The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide is CC1=C(c2ccc(C)s2)C(=O)N(C(C)(C)C(=O)Nc2cc(C(F)(F)F)ccc2F)CO1.
What is the InChIKey of N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide?
The InChIKey is UMNUOULIDMLPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O3S/c1-11-5-8-16(31-11)17-12(2)30-10-27(18(17)28)20(3,4)19(29)26-15-9-13(21(23,24)25)6-7-14(15)22/h5-9H,10H2,1-4H3,(H,26,29).
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide?
N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide has a molecular weight of 456.46 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2-[6-methyl-5-(5-methylthiophen-2-yl)-4-oxo-2H-1,3-oxazin-3-yl]propanamide is sourced from PubChem (CID 57098165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).