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

C17H14F6N4O — CID 90372859

IUPAC(4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Nc3ncccc3F)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C17H14F6N4O/c18-8-16(7-13(17(21,22)23)28-15(24)27-16)10-6-9(3-4-11(10)19)26-14-12(20)2-1-5-25-14/h1-6,13H,7-8H2,(H2,24,27)(H,25,26)/t13-,16+/m0/s1
InChIKeyGDUSNHCSCKNJDG-XJKSGUPXSA-N
MW404.31 g/mol
LogP3.93
Rot. Bonds4

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

(4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90372859) has the molecular formula C17H14F6N4O and a molecular weight of 404.31 g/mol. Its IUPAC name is (4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)amino]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)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID90372859
Molecular FormulaC17H14F6N4O
Molecular Weight404.31 g/mol
Exact Mass404.11
IUPAC Name(4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Nc3ncccc3F)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C17H14F6N4O/c18-8-16(7-13(17(21,22)23)28-15(24)27-16)10-6-9(3-4-11(10)19)26-14-12(20)2-1-5-25-14/h1-6,13H,7-8H2,(H2,24,27)(H,25,26)/t13-,16+/m0/s1
InChIKeyGDUSNHCSCKNJDG-XJKSGUPXSA-N
XLogP3.93
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.93
H-Bond Donors ≤ 52
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)amino]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)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90372859) is (4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)amino]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)amino]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)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(Nc3ncccc3F)ccc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is GDUSNHCSCKNJDG-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H14F6N4O/c18-8-16(7-13(17(21,22)23)28-15(24)27-16)10-6-9(3-4-11(10)19)26-14-12(20)2-1-5-25-14/h1-6,13H,7-8H2,(H2,24,27)(H,25,26)/t13-,16+/m0/s1.
What are the key properties of (4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 404.31 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 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)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90372859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).