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

C14H15F4N3O2 — CID 53241993

IUPACN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
SMILESC[C@@]1(c2cc(NC(=O)CC(F)(F)F)ccc2F)CCOC(N)=N1
InChIInChI=1S/C14H15F4N3O2/c1-13(4-5-23-12(19)21-13)9-6-8(2-3-10(9)15)20-11(22)7-14(16,17)18/h2-3,6H,4-5,7H2,1H3,(H2,19,21)(H,20,22)/t13-/m0/s1
InChIKeyOZFRZXBYRFLOJR-ZDUSSCGKSA-N
MW333.29 g/mol
LogP2.67
Rot. Bonds3

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

N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide (PubChem CID 53241993) has the molecular formula C14H15F4N3O2 and a molecular weight of 333.29 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
PubChem CID53241993
Molecular FormulaC14H15F4N3O2
Molecular Weight333.29 g/mol
Exact Mass333.11
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
SMILESC[C@@]1(c2cc(NC(=O)CC(F)(F)F)ccc2F)CCOC(N)=N1
InChIInChI=1S/C14H15F4N3O2/c1-13(4-5-23-12(19)21-13)9-6-8(2-3-10(9)15)20-11(22)7-14(16,17)18/h2-3,6H,4-5,7H2,1H3,(H2,19,21)(H,20,22)/t13-/m0/s1
InChIKeyOZFRZXBYRFLOJR-ZDUSSCGKSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Cyano-cyclopropanecarboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
CID 66558857
Cyclopropanecarboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
CID 66558859
2,2-Difluoro-cyclopropanecarboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4,5-dimethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
CID 66559188
N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]cyclopropanecarboxamide
CID 89809582
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(difluoromethyl)piperidine-1-carboxamide
CID 90372860
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90373375
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-phenylprop-2-ynamide
CID 90413072
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide
CID 90414654
N-(3-((4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-4-methoxypiperidine-1-carboxamide
CID 86732158
(2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide
CID 90412345
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclopropanecarboxamide
CID 90413093
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
CID 90413219

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide (CID 53241993) is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide is C[C@@]1(c2cc(NC(=O)CC(F)(F)F)ccc2F)CCOC(N)=N1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide?
The InChIKey is OZFRZXBYRFLOJR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15F4N3O2/c1-13(4-5-23-12(19)21-13)9-6-8(2-3-10(9)15)20-11(22)7-14(16,17)18/h2-3,6H,4-5,7H2,1H3,(H2,19,21)(H,20,22)/t13-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide?
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide has a molecular weight of 333.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 53241993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).