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

C17H13F6N3O2 — CID 90380068

IUPAC(4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Oc3ncccc3F)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C17H13F6N3O2/c18-8-16(7-13(17(21,22)23)28-15(24)26-16)10-6-9(3-4-11(10)19)27-14-12(20)2-1-5-25-14/h1-6,13H,7-8H2,(H2,24,26)/t13-,16+/m0/s1
InChIKeyPZOIBDWDOFHTCP-XJKSGUPXSA-N
MW405.30 g/mol
LogP3.98
Rot. Bonds4

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

(4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90380068) has the molecular formula C17H13F6N3O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is (4S,6S)-4-[2-fluoro-5-[(3-fluoro-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-2-pyridinyl)oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID90380068
Molecular FormulaC17H13F6N3O2
Molecular Weight405.30 g/mol
Exact Mass405.09
IUPAC Name(4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Oc3ncccc3F)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C17H13F6N3O2/c18-8-16(7-13(17(21,22)23)28-15(24)26-16)10-6-9(3-4-11(10)19)27-14-12(20)2-1-5-25-14/h1-6,13H,7-8H2,(H2,24,26)/t13-,16+/m0/s1
InChIKeyPZOIBDWDOFHTCP-XJKSGUPXSA-N
XLogP3.98
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2-fluoro-5-[(3-fluoro-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-2-pyridinyl)oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90380068) is (4S,6S)-4-[2-fluoro-5-[(3-fluoro-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-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-2-pyridinyl)oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(Oc3ncccc3F)ccc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is PZOIBDWDOFHTCP-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H13F6N3O2/c18-8-16(7-13(17(21,22)23)28-15(24)26-16)10-6-9(3-4-11(10)19)27-14-12(20)2-1-5-25-14/h1-6,13H,7-8H2,(H2,24,26)/t13-,16+/m0/s1.
What are the key properties of (4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 405.30 g/mol, XLogP of 3.98, 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-2-pyridinyl)oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90380068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).