2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone

C21H16F6N4O2 — CID 157275266

IUPAC2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone
SMILES[C-]#[N+]c1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(C)c1
InChIInChI=1S/C21H16F6N4O2/c1-10-3-12(29-2)8-30-18(10)15(32)6-11-4-13(17(24)14(23)5-11)20(9-22)7-16(21(25,26)27)33-19(28)31-20/h3-5,8,16H,6-7,9H2,1H3,(H2,28,31)/t16-,20+/m0/s1
InChIKeyAZAFQWKFMAAZJY-OXJNMPFZSA-N
MW470.37 g/mol
LogP4.48
Rot. Bonds5

About 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone

2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone (PubChem CID 157275266) has the molecular formula C21H16F6N4O2 and a molecular weight of 470.37 g/mol. Its IUPAC name is 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone
PubChem CID157275266
Molecular FormulaC21H16F6N4O2
Molecular Weight470.37 g/mol
Exact Mass470.12
IUPAC Name2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone
SMILES[C-]#[N+]c1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(C)c1
InChIInChI=1S/C21H16F6N4O2/c1-10-3-12(29-2)8-30-18(10)15(32)6-11-4-13(17(24)14(23)5-11)20(9-22)7-16(21(25,26)27)33-19(28)31-20/h3-5,8,16H,6-7,9H2,1H3,(H2,28,31)/t16-,20+/m0/s1
InChIKeyAZAFQWKFMAAZJY-OXJNMPFZSA-N
XLogP4.48
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone (CID 157275266) is 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone is [C-]#[N+]c1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(C)c1.
What is the InChIKey of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone?
The InChIKey is AZAFQWKFMAAZJY-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H16F6N4O2/c1-10-3-12(29-2)8-30-18(10)15(32)6-11-4-13(17(24)14(23)5-11)20(9-22)7-16(21(25,26)27)33-19(28)31-20/h3-5,8,16H,6-7,9H2,1H3,(H2,28,31)/t16-,20+/m0/s1.
What are the key properties of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone?
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone has a molecular weight of 470.37 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-isocyano-3-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 157275266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).