(4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine

C22H19F5N4O3 — CID 135125300

IUPAC(4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)OC[C@@H]3OCC(F)(F)F)c2)cn1
InChIInChI=1S/C22H19F5N4O3/c1-3-6-32-19-10-29-17(9-30-19)16(24)8-13-4-5-15(23)14(7-13)21(2)18(11-33-20(28)31-21)34-12-22(25,26)27/h1,4-5,7-10,18H,6,11-12H2,2H3,(H2,28,31)/b16-8-/t18-,21+/m0/s1
InChIKeyRLJOHVXPNJRKIC-NEOMVKBGSA-N
MW482.41 g/mol
LogP3.60
Rot. Bonds7

About (4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine

(4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 135125300) has the molecular formula C22H19F5N4O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is (4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID135125300
Molecular FormulaC22H19F5N4O3
Molecular Weight482.41 g/mol
Exact Mass482.14
IUPAC Name(4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)OC[C@@H]3OCC(F)(F)F)c2)cn1
InChIInChI=1S/C22H19F5N4O3/c1-3-6-32-19-10-29-17(9-30-19)16(24)8-13-4-5-15(23)14(7-13)21(2)18(11-33-20(28)31-21)34-12-22(25,26)27/h1,4-5,7-10,18H,6,11-12H2,2H3,(H2,28,31)/b16-8-/t18-,21+/m0/s1
InChIKeyRLJOHVXPNJRKIC-NEOMVKBGSA-N
XLogP3.60
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine (CID 135125300) is (4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)OC[C@@H]3OCC(F)(F)F)c2)cn1.
What is the InChIKey of (4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is RLJOHVXPNJRKIC-NEOMVKBGSA-N. The full InChI is InChI=1S/C22H19F5N4O3/c1-3-6-32-19-10-29-17(9-30-19)16(24)8-13-4-5-15(23)14(7-13)21(2)18(11-33-20(28)31-21)34-12-22(25,26)27/h1,4-5,7-10,18H,6,11-12H2,2H3,(H2,28,31)/b16-8-/t18-,21+/m0/s1.
What are the key properties of (4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine?
(4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 482.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 135125300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).