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

C20H19ClF4N4O3 — CID 147432354

IUPAC2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-2-yl)ethanone
SMILESCCOc1cnc(C(=O)Cc2cc(Cl)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1
InChIInChI=1S/C20H19ClF4N4O3/c1-3-31-16-9-27-13(8-28-16)14(30)6-10-4-11(17(22)12(21)5-10)19(2)7-15(20(23,24)25)32-18(26)29-19/h4-5,8-9,15H,3,6-7H2,1-2H3,(H2,26,29)/t15-,19-/m0/s1
InChIKeyDUPBYVPOXIIUKW-KXBFYZLASA-N
MW474.84 g/mol
LogP3.97
Rot. Bonds6

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

2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-2-yl)ethanone (PubChem CID 147432354) has the molecular formula C20H19ClF4N4O3 and a molecular weight of 474.84 g/mol. Its IUPAC name is 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-2-yl)ethanone
PubChem CID147432354
Molecular FormulaC20H19ClF4N4O3
Molecular Weight474.84 g/mol
Exact Mass474.11
IUPAC Name2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-2-yl)ethanone
SMILESCCOc1cnc(C(=O)Cc2cc(Cl)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1
InChIInChI=1S/C20H19ClF4N4O3/c1-3-31-16-9-27-13(8-28-16)14(30)6-10-4-11(17(22)12(21)5-10)19(2)7-15(20(23,24)25)32-18(26)29-19/h4-5,8-9,15H,3,6-7H2,1-2H3,(H2,26,29)/t15-,19-/m0/s1
InChIKeyDUPBYVPOXIIUKW-KXBFYZLASA-N
XLogP3.97
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.84
LogP ≤ 53.97
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]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-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]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-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]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-2-yl)ethanone (CID 147432354) is 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-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]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-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]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-2-yl)ethanone is CCOc1cnc(C(=O)Cc2cc(Cl)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1.
What is the InChIKey of 2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-2-yl)ethanone?
The InChIKey is DUPBYVPOXIIUKW-KXBFYZLASA-N. The full InChI is InChI=1S/C20H19ClF4N4O3/c1-3-31-16-9-27-13(8-28-16)14(30)6-10-4-11(17(22)12(21)5-10)19(2)7-15(20(23,24)25)32-18(26)29-19/h4-5,8-9,15H,3,6-7H2,1-2H3,(H2,26,29)/t15-,19-/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]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-2-yl)ethanone?
2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-2-yl)ethanone has a molecular weight of 474.84 g/mol, XLogP of 3.97, 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]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 147432354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).