N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide

C14H15F4N3O2 — CID 50991223

IUPACN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide
SMILESCC1(c2cc(NC(=O)CC(F)(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C14H15F4N3O2/c1-13(7-23-6-11(19)21-13)9-4-8(2-3-10(9)15)20-12(22)5-14(16,17)18/h2-4H,5-7H2,1H3,(H2,19,21)(H,20,22)
InChIKeyNVIMBKYGSVUXGR-UHFFFAOYSA-N
MW333.29 g/mol
LogP2.32
Rot. Bonds3

About N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide

N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide (PubChem CID 50991223) has the molecular formula C14H15F4N3O2 and a molecular weight of 333.29 g/mol. Its IUPAC name is N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide
PubChem CID50991223
Molecular FormulaC14H15F4N3O2
Molecular Weight333.29 g/mol
Exact Mass333.11
IUPAC NameN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide
SMILESCC1(c2cc(NC(=O)CC(F)(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C14H15F4N3O2/c1-13(7-23-6-11(19)21-13)9-4-8(2-3-10(9)15)20-12(22)5-14(16,17)18/h2-4H,5-7H2,1H3,(H2,19,21)(H,20,22)
InChIKeyNVIMBKYGSVUXGR-UHFFFAOYSA-N
XLogP2.32
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide (CID 50991223) is N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide is CC1(c2cc(NC(=O)CC(F)(F)F)ccc2F)COCC(N)=N1.
What is the InChIKey of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide?
The InChIKey is NVIMBKYGSVUXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N3O2/c1-13(7-23-6-11(19)21-13)9-4-8(2-3-10(9)15)20-12(22)5-14(16,17)18/h2-4H,5-7H2,1H3,(H2,19,21)(H,20,22).
What are the key properties of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide?
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide has a molecular weight of 333.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 50991223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).