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

C23H18F5N3O2 — CID 90372794

IUPAC(4S,6S)-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)C[C@@H](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+/m0/s1
InChIKeyGKGPKGXSNGXVLX-SIKLNZKXSA-N
MW463.41 g/mol
LogP5.51
Rot. Bonds5

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

(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90372794) has the molecular formula C23H18F5N3O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is (4S,6S)-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,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID90372794
Molecular FormulaC23H18F5N3O2
Molecular Weight463.41 g/mol
Exact Mass463.13
IUPAC Name(4S,6S)-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)C[C@@H](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+/m0/s1
InChIKeyGKGPKGXSNGXVLX-SIKLNZKXSA-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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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-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,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90372794) is (4S,6S)-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,6S)-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,6S)-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)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-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-SIKLNZKXSA-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+/m0/s1.
What are the key properties of (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-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,6S)-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 90372794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).