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

C19H17ClF3N3O2 — CID 58155257

IUPAC2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC1(c2cccc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)c2)COCC(N)=N1
InChIInChI=1S/C19H17ClF3N3O2/c1-18(10-28-9-16(24)26-18)12-4-2-3-11(5-12)6-15(27)17-14(20)7-13(8-25-17)19(21,22)23/h2-5,7-8H,6,9-10H2,1H3,(H2,24,26)
InChIKeyKFQZGTHMVBYWEJ-UHFFFAOYSA-N
MW411.81 g/mol
LogP3.78
Rot. Bonds4

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

2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58155257) has the molecular formula C19H17ClF3N3O2 and a molecular weight of 411.81 g/mol. Its IUPAC name is 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID58155257
Molecular FormulaC19H17ClF3N3O2
Molecular Weight411.81 g/mol
Exact Mass411.10
IUPAC Name2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC1(c2cccc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)c2)COCC(N)=N1
InChIInChI=1S/C19H17ClF3N3O2/c1-18(10-28-9-16(24)26-18)12-4-2-3-11(5-12)6-15(27)17-14(20)7-13(8-25-17)19(21,22)23/h2-5,7-8H,6,9-10H2,1H3,(H2,24,26)
InChIKeyKFQZGTHMVBYWEJ-UHFFFAOYSA-N
XLogP3.78
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone with MolForge

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Related Compounds

example 92 (WO2012095521)
CID 50913216
N-{3-[(3r)-5-Amino-3-Methyl-3,6-Dihydro-2h-1,4-Oxazin-3-Yl]phenyl}-5-Chloropyridine-2-Carboxamide
CID 50991585
CID 54577822
CID 54577822
N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67463314
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 50904994
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-5-chloropyridine-2-carboxamide
CID 50914101
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 50914398
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 50991508
N-[3-[5-amino-3-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 58118813
3-chloro-5-cyano-pyridine-2-carboxylic acid [3-((3R,6R)-5-amino-3,6-dimethyl-6-trifluoromethyl-3,6-dihydro-2H-[1,4]oxazin-3-yl)-4-fluoro-pheny]-amide
CID 86699708
N-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 90656193
example 98 [WO2011020806]
CID 50991498

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58155257) is 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone is CC1(c2cccc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)c2)COCC(N)=N1.
What is the InChIKey of 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is KFQZGTHMVBYWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2/c1-18(10-28-9-16(24)26-18)12-4-2-3-11(5-12)6-15(27)17-14(20)7-13(8-25-17)19(21,22)23/h2-5,7-8H,6,9-10H2,1H3,(H2,24,26).
What are the key properties of 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 411.81 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58155257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).