2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone

C19H16F6N4O3 — CID 147356001

IUPAC2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone
SMILESC[C@@]1(c2cc(CC(=O)c3cnc(OC(F)F)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C19H16F6N4O3/c1-18(6-14(19(23,24)25)31-17(26)29-18)10-4-9(2-3-11(10)20)5-13(30)12-7-28-15(8-27-12)32-16(21)22/h2-4,7-8,14,16H,5-6H2,1H3,(H2,26,29)/t14-,18-/m0/s1
InChIKeyDGHYDJAWWPHAOH-KSSFIOAISA-N
MW462.35 g/mol
LogP3.52
Rot. Bonds6

About 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone

2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone (PubChem CID 147356001) has the molecular formula C19H16F6N4O3 and a molecular weight of 462.35 g/mol. Its IUPAC name is 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone
PubChem CID147356001
Molecular FormulaC19H16F6N4O3
Molecular Weight462.35 g/mol
Exact Mass462.11
IUPAC Name2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone
SMILESC[C@@]1(c2cc(CC(=O)c3cnc(OC(F)F)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C19H16F6N4O3/c1-18(6-14(19(23,24)25)31-17(26)29-18)10-4-9(2-3-11(10)20)5-13(30)12-7-28-15(8-27-12)32-16(21)22/h2-4,7-8,14,16H,5-6H2,1H3,(H2,26,29)/t14-,18-/m0/s1
InChIKeyDGHYDJAWWPHAOH-KSSFIOAISA-N
XLogP3.52
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone?
The IUPAC name of 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone (CID 147356001) is 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone.
What is the SMILES notation for 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone?
The canonical SMILES for 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone is C[C@@]1(c2cc(CC(=O)c3cnc(OC(F)F)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone?
The InChIKey is DGHYDJAWWPHAOH-KSSFIOAISA-N. The full InChI is InChI=1S/C19H16F6N4O3/c1-18(6-14(19(23,24)25)31-17(26)29-18)10-4-9(2-3-11(10)20)5-13(30)12-7-28-15(8-27-12)32-16(21)22/h2-4,7-8,14,16H,5-6H2,1H3,(H2,26,29)/t14-,18-/m0/s1.
What are the key properties of 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone?
2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone has a molecular weight of 462.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone is sourced from PubChem (CID 147356001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).