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

C17H12ClF6N3O2 — CID 90372915

IUPAC(4S,6S)-4-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Oc3ncc(Cl)cc3F)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C17H12ClF6N3O2/c18-8-3-12(21)14(26-6-8)28-9-1-2-11(20)10(4-9)16(7-19)5-13(17(22,23)24)29-15(25)27-16/h1-4,6,13H,5,7H2,(H2,25,27)/t13-,16+/m0/s1
InChIKeySNHXIEQWICIVNI-XJKSGUPXSA-N
MW439.74 g/mol
LogP4.64
Rot. Bonds4

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

(4S,6S)-4-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90372915) has the molecular formula C17H12ClF6N3O2 and a molecular weight of 439.74 g/mol. Its IUPAC name is (4S,6S)-4-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID90372915
Molecular FormulaC17H12ClF6N3O2
Molecular Weight439.74 g/mol
Exact Mass439.05
IUPAC Name(4S,6S)-4-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Oc3ncc(Cl)cc3F)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C17H12ClF6N3O2/c18-8-3-12(21)14(26-6-8)28-9-1-2-11(20)10(4-9)16(7-19)5-13(17(22,23)24)29-15(25)27-16/h1-4,6,13H,5,7H2,(H2,25,27)/t13-,16+/m0/s1
InChIKeySNHXIEQWICIVNI-XJKSGUPXSA-N
XLogP4.64
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.74
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,6S)-4-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-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-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90372915) is (4S,6S)-4-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(Oc3ncc(Cl)cc3F)ccc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is SNHXIEQWICIVNI-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H12ClF6N3O2/c18-8-3-12(21)14(26-6-8)28-9-1-2-11(20)10(4-9)16(7-19)5-13(17(22,23)24)29-15(25)27-16/h1-4,6,13H,5,7H2,(H2,25,27)/t13-,16+/m0/s1.
What are the key properties of (4S,6S)-4-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 439.74 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90372915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).