2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone

C20H14F6N4O2 — CID 147055887

IUPAC2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone
SMILES[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(C(F)F)C[C@H](C(F)(F)F)OC(N)=N3)c2)nc1
InChIInChI=1S/C20H14F6N4O2/c1-28-11-3-5-14(29-9-11)15(31)7-10-2-4-13(21)12(6-10)19(17(22)23)8-16(20(24,25)26)32-18(27)30-19/h2-6,9,16-17H,7-8H2,(H2,27,30)/t16-,19+/m1/s1
InChIKeyBCFLSSVVPDVUFT-APWZRJJASA-N
MW456.35 g/mol
LogP4.32
Rot. Bonds5

About 2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone

2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone (PubChem CID 147055887) has the molecular formula C20H14F6N4O2 and a molecular weight of 456.35 g/mol. Its IUPAC name is 2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone
PubChem CID147055887
Molecular FormulaC20H14F6N4O2
Molecular Weight456.35 g/mol
Exact Mass456.10
IUPAC Name2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone
SMILES[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(C(F)F)C[C@H](C(F)(F)F)OC(N)=N3)c2)nc1
InChIInChI=1S/C20H14F6N4O2/c1-28-11-3-5-14(29-9-11)15(31)7-10-2-4-13(21)12(6-10)19(17(22)23)8-16(20(24,25)26)32-18(27)30-19/h2-6,9,16-17H,7-8H2,(H2,27,30)/t16-,19+/m1/s1
InChIKeyBCFLSSVVPDVUFT-APWZRJJASA-N
XLogP4.32
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone (CID 147055887) is 2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone is [C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(C(F)F)C[C@H](C(F)(F)F)OC(N)=N3)c2)nc1.
What is the InChIKey of 2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The InChIKey is BCFLSSVVPDVUFT-APWZRJJASA-N. The full InChI is InChI=1S/C20H14F6N4O2/c1-28-11-3-5-14(29-9-11)15(31)7-10-2-4-13(21)12(6-10)19(17(22)23)8-16(20(24,25)26)32-18(27)30-19/h2-6,9,16-17H,7-8H2,(H2,27,30)/t16-,19+/m1/s1.
What are the key properties of 2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone has a molecular weight of 456.35 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S,6R)-2-amino-4-(difluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone is sourced from PubChem (CID 147055887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).