(4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C23H18F5N3O2 — CID 163584393

IUPAC(4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Oc3cc(-c4ccccc4)ccn3)ccc2F)CC(C(F)(F)F)O1
InChIInChI=1S/C23H18F5N3O2/c24-13-22(12-19(23(26,27)28)33-21(29)31-22)17-11-16(6-7-18(17)25)32-20-10-15(8-9-30-20)14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H2,29,31)/t19?,22-/m1/s1
InChIKeyGKGPKGXSNGXVLX-AVKWCDSFSA-N
MW463.41 g/mol
LogP5.51
Rot. Bonds5

About (4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 163584393) has the molecular formula C23H18F5N3O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is (4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID163584393
Molecular FormulaC23H18F5N3O2
Molecular Weight463.41 g/mol
Exact Mass463.13
IUPAC Name(4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Oc3cc(-c4ccccc4)ccn3)ccc2F)CC(C(F)(F)F)O1
InChIInChI=1S/C23H18F5N3O2/c24-13-22(12-19(23(26,27)28)33-21(29)31-22)17-11-16(6-7-18(17)25)32-20-10-15(8-9-30-20)14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H2,29,31)/t19?,22-/m1/s1
InChIKeyGKGPKGXSNGXVLX-AVKWCDSFSA-N
XLogP5.51
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.41
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90380068
4-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 123207113
(4S,6S)-4-[2-fluoro-5-[(3-fluoro-5-methyl-2-pyridinyl)oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 162613366
(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 86732225
N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
CID 71668198
N-[3-[(4S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 147728536
(4S,6S)-4-[5-[2-(5-cyclobutyloxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90372887
4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90303845
2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 159424151
2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
CID 159424150
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethanone
CID 158829065
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158527732

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 163584393) is (4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(Oc3cc(-c4ccccc4)ccn3)ccc2F)CC(C(F)(F)F)O1.
What is the InChIKey of (4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is GKGPKGXSNGXVLX-AVKWCDSFSA-N. The full InChI is InChI=1S/C23H18F5N3O2/c24-13-22(12-19(23(26,27)28)33-21(29)31-22)17-11-16(6-7-18(17)25)32-20-10-15(8-9-30-20)14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H2,29,31)/t19?,22-/m1/s1.
What are the key properties of (4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 463.41 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 163584393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).