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

C18H12F9N3O2 — CID 90373043

IUPAC(4S,6S)-4-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Oc3nccc(C(F)(F)F)c3F)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C18H12F9N3O2/c19-7-16(6-12(18(25,26)27)32-15(28)30-16)10-5-8(1-2-11(10)20)31-14-13(21)9(3-4-29-14)17(22,23)24/h1-5,12H,6-7H2,(H2,28,30)/t12-,16+/m0/s1
InChIKeyZKPWDRUCTOKPHI-BLLLJJGKSA-N
MW473.30 g/mol
LogP5.00
Rot. Bonds4

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

(4S,6S)-4-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90373043) has the molecular formula C18H12F9N3O2 and a molecular weight of 473.30 g/mol. Its IUPAC name is (4S,6S)-4-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID90373043
Molecular FormulaC18H12F9N3O2
Molecular Weight473.30 g/mol
Exact Mass473.08
IUPAC Name(4S,6S)-4-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Oc3nccc(C(F)(F)F)c3F)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C18H12F9N3O2/c19-7-16(6-12(18(25,26)27)32-15(28)30-16)10-5-8(1-2-11(10)20)31-14-13(21)9(3-4-29-14)17(22,23)24/h1-5,12H,6-7H2,(H2,28,30)/t12-,16+/m0/s1
InChIKeyZKPWDRUCTOKPHI-BLLLJJGKSA-N
XLogP5.00
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.30
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-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 90373043) is (4S,6S)-4-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(Oc3nccc(C(F)(F)F)c3F)ccc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is ZKPWDRUCTOKPHI-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H12F9N3O2/c19-7-16(6-12(18(25,26)27)32-15(28)30-16)10-5-8(1-2-11(10)20)31-14-13(21)9(3-4-29-14)17(22,23)24/h1-5,12H,6-7H2,(H2,28,30)/t12-,16+/m0/s1.
What are the key properties of (4S,6S)-4-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 473.30 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90373043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).