(2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid

C17H16F9N3O5 — CID 53241396

IUPAC(2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESC[C@@](O)(C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)OCC2(F)F)c1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15F6N3O3.C2HF3O2/c1-12(14(17,18)6-27-11(22)24-12)8-5-7(3-4-9(8)16)23-10(25)13(2,26)15(19,20)21;3-2(4,5)1(6)7/h3-5,26H,6H2,1-2H3,(H2,22,24)(H,23,25);(H,6,7)/t12-,13-;/m1./s1
InChIKeyYRIWTFATZGYWFX-OJERSXHUSA-N
MW513.31 g/mol
LogP2.91
Rot. Bonds3

About (2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid

(2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 53241396) has the molecular formula C17H16F9N3O5 and a molecular weight of 513.31 g/mol. Its IUPAC name is (2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID53241396
Molecular FormulaC17H16F9N3O5
Molecular Weight513.31 g/mol
Exact Mass513.09
IUPAC Name(2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESC[C@@](O)(C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)OCC2(F)F)c1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15F6N3O3.C2HF3O2/c1-12(14(17,18)6-27-11(22)24-12)8-5-7(3-4-9(8)16)23-10(25)13(2,26)15(19,20)21;3-2(4,5)1(6)7/h3-5,26H,6H2,1-2H3,(H2,22,24)(H,23,25);(H,6,7)/t12-,13-;/m1./s1
InChIKeyYRIWTFATZGYWFX-OJERSXHUSA-N
XLogP2.91
TPSA134.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.31
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid (CID 53241396) is (2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid is C[C@@](O)(C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)OCC2(F)F)c1)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is YRIWTFATZGYWFX-OJERSXHUSA-N. The full InChI is InChI=1S/C15H15F6N3O3.C2HF3O2/c1-12(14(17,18)6-27-11(22)24-12)8-5-7(3-4-9(8)16)23-10(25)13(2,26)15(19,20)21;3-2(4,5)1(6)7/h3-5,26H,6H2,1-2H3,(H2,22,24)(H,23,25);(H,6,7)/t12-,13-;/m1./s1.
What are the key properties of (2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid?
(2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 513.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53241396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).