2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone

C21H17ClF7N3O2 — CID 147578324

IUPAC2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESNC1=N[C@](CF)(c2cc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)COC1(CF)CF
InChIInChI=1S/C21H17ClF7N3O2/c22-14-5-12(21(27,28)29)6-31-17(14)16(33)4-11-1-2-15(26)13(3-11)19(7-23)10-34-20(8-24,9-25)18(30)32-19/h1-3,5-6H,4,7-10H2,(H2,30,32)/t19-/m0/s1
InChIKeyFVXHUYNXNKJCOP-IBGZPJMESA-N
MW511.83 g/mol
LogP4.55
Rot. Bonds7

About 2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone

2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 147578324) has the molecular formula C21H17ClF7N3O2 and a molecular weight of 511.83 g/mol. Its IUPAC name is 2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID147578324
Molecular FormulaC21H17ClF7N3O2
Molecular Weight511.83 g/mol
Exact Mass511.09
IUPAC Name2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESNC1=N[C@](CF)(c2cc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)COC1(CF)CF
InChIInChI=1S/C21H17ClF7N3O2/c22-14-5-12(21(27,28)29)6-31-17(14)16(33)4-11-1-2-15(26)13(3-11)19(7-23)10-34-20(8-24,9-25)18(30)32-19/h1-3,5-6H,4,7-10H2,(H2,30,32)/t19-/m0/s1
InChIKeyFVXHUYNXNKJCOP-IBGZPJMESA-N
XLogP4.55
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.83
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone with MolForge

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Related Compounds

6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 162087791
2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58562974
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147803447
[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(difluoromethyl)pyridine-2-carboxylic acid
CID 159592529
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone
CID 159884493
2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3,5-dimethoxypyrazin-2-yl)ethanone
CID 158560160
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(3-chloro-5-fluoro-2-pyridinyl)ethanone
CID 58304284
2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 158217984
2-[3-[(4R)-2-amino-4-ethynyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone
CID 118399142
6-[2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 158287550
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone
CID 147397001
2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 162098531

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 147578324) is 2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone is NC1=N[C@](CF)(c2cc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)COC1(CF)CF.
What is the InChIKey of 2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is FVXHUYNXNKJCOP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17ClF7N3O2/c22-14-5-12(21(27,28)29)6-31-17(14)16(33)4-11-1-2-15(26)13(3-11)19(7-23)10-34-20(8-24,9-25)18(30)32-19/h1-3,5-6H,4,7-10H2,(H2,30,32)/t19-/m0/s1.
What are the key properties of 2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 511.83 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 147578324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).