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

C21H20F5N5O — CID 123528283

IUPAC(4S,6S)-4-[2-fluoro-5-[5-(3-iminobutanimidoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILES[H]/N=C(\C)C/C(=N\[H])c1cncc(-c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1
InChIInChI=1S/C21H20F5N5O/c1-11(27)4-17(28)14-5-13(8-30-9-14)12-2-3-16(23)15(6-12)20(10-22)7-18(21(24,25)26)32-19(29)31-20/h2-3,5-6,8-9,18,27-28H,4,7,10H2,1H3,(H2,29,31)/b27-11+,28-17+/t18-,20+/m0/s1
InChIKeyAKWBEOITSWSVTL-JAZBEYDXSA-N
MW453.42 g/mol
LogP4.52
Rot. Bonds6

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

(4S,6S)-4-[2-fluoro-5-[5-(3-iminobutanimidoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 123528283) has the molecular formula C21H20F5N5O and a molecular weight of 453.42 g/mol. Its IUPAC name is (4S,6S)-4-[2-fluoro-5-[5-(3-iminobutanimidoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[2-fluoro-5-[5-(3-iminobutanimidoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID123528283
Molecular FormulaC21H20F5N5O
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name(4S,6S)-4-[2-fluoro-5-[5-(3-iminobutanimidoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILES[H]/N=C(\C)C/C(=N\[H])c1cncc(-c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1
InChIInChI=1S/C21H20F5N5O/c1-11(27)4-17(28)14-5-13(8-30-9-14)12-2-3-16(23)15(6-12)20(10-22)7-18(21(24,25)26)32-19(29)31-20/h2-3,5-6,8-9,18,27-28H,4,7,10H2,1H3,(H2,29,31)/b27-11+,28-17+/t18-,20+/m0/s1
InChIKeyAKWBEOITSWSVTL-JAZBEYDXSA-N
XLogP4.52
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Related Compounds

6-((3-((4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)ethynyl)nicotinonitrile
CID 86279155
(4S,6S)-4-(2-fluoro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)phenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-2-amine
CID 86732150
(8S)-8-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-8-methyl-5-oxa-7-azaspiro[3.5]non-6-en-6-amine
CID 89810100
(4S,6S)-4-[2-fluoro-5-[(3-fluoropyridin-2-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90372859
US10947223, Example 109
CID 135124643
US10947223, Example 104
CID 135124644
US10947223, Example 114
CID 135124975
US10947223, Example 102
CID 135125178
US10947223, Example 101
CID 135125180
US11548903, Example 141
CID 135126072
5-(3-((4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)nicotinonitrile
CID 86732149
(S)-8-(2-fluoro-5-((5-fluoropyridin-2-yl)methylamino)phenyl)-8-methyl-5-oxa-7-azaspiro[3.5]non-6-en-6-amine
CID 89810253

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2-fluoro-5-[5-(3-iminobutanimidoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[2-fluoro-5-[5-(3-iminobutanimidoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 123528283) is (4S,6S)-4-[2-fluoro-5-[5-(3-iminobutanimidoyl)-3-pyridinyl]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-[5-(3-iminobutanimidoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[2-fluoro-5-[5-(3-iminobutanimidoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is [H]/N=C(\C)C/C(=N\[H])c1cncc(-c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1.
What is the InChIKey of (4S,6S)-4-[2-fluoro-5-[5-(3-iminobutanimidoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is AKWBEOITSWSVTL-JAZBEYDXSA-N. The full InChI is InChI=1S/C21H20F5N5O/c1-11(27)4-17(28)14-5-13(8-30-9-14)12-2-3-16(23)15(6-12)20(10-22)7-18(21(24,25)26)32-19(29)31-20/h2-3,5-6,8-9,18,27-28H,4,7,10H2,1H3,(H2,29,31)/b27-11+,28-17+/t18-,20+/m0/s1.
What are the key properties of (4S,6S)-4-[2-fluoro-5-[5-(3-iminobutanimidoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[2-fluoro-5-[5-(3-iminobutanimidoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 453.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2-fluoro-5-[5-(3-iminobutanimidoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 123528283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).