(4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C21H20F5N5O — CID 118604375

IUPAC(4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILES[H]/N=C(\C=C(\C)N)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/h2-6,8-9,18,28H,7,10,27H2,1H3,(H2,29,31)/b11-4-,28-17+/t18-,20+/m0/s1
InChIKeyFVFCQJHXTGCFTE-HSWLGUQJSA-N
MW453.42 g/mol
LogP3.95
Rot. Bonds5

About (4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 118604375) has the molecular formula C21H20F5N5O and a molecular weight of 453.42 g/mol. Its IUPAC name is (4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID118604375
Molecular FormulaC21H20F5N5O
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name(4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILES[H]/N=C(\C=C(\C)N)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/h2-6,8-9,18,28H,7,10,27H2,1H3,(H2,29,31)/b11-4-,28-17+/t18-,20+/m0/s1
InChIKeyFVFCQJHXTGCFTE-HSWLGUQJSA-N
XLogP3.95
TPSA110.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 118604375) is (4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-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-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is [H]/N=C(\C=C(\C)N)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-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is FVFCQJHXTGCFTE-HSWLGUQJSA-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/h2-6,8-9,18,28H,7,10,27H2,1H3,(H2,29,31)/b11-4-,28-17+/t18-,20+/m0/s1.
What are the key properties of (4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 453.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[5-[5-[(Z)-3-aminobut-2-enimidoyl]-3-pyridinyl]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 118604375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).