3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one

C13H15ClF3N3O2 — CID 155280231

IUPAC3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one
SMILESO=C1OCCCN1CCCNc1cc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H15ClF3N3O2/c14-11-7-10(9(8-19-11)13(15,16)17)18-3-1-4-20-5-2-6-22-12(20)21/h7-8H,1-6H2,(H,18,19)
InChIKeyXOYFDXVJDLMLEJ-UHFFFAOYSA-N
MW337.73 g/mol
LogP3.40
Rot. Bonds5

About 3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one

3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155280231) has the molecular formula C13H15ClF3N3O2 and a molecular weight of 337.73 g/mol. Its IUPAC name is 3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one
PubChem CID155280231
Molecular FormulaC13H15ClF3N3O2
Molecular Weight337.73 g/mol
Exact Mass337.08
IUPAC Name3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one
SMILESO=C1OCCCN1CCCNc1cc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H15ClF3N3O2/c14-11-7-10(9(8-19-11)13(15,16)17)18-3-1-4-20-5-2-6-22-12(20)21/h7-8H,1-6H2,(H,18,19)
InChIKeyXOYFDXVJDLMLEJ-UHFFFAOYSA-N
XLogP3.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
CID 155269866
3-[3-[[2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155270078
3-[3-[[2-[2-chloro-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one;3-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 170309150
3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155269889
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
CID 72931434
3-[3-[[2-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155270469
3-[3-[[2-[2-(1-hydroxyethyl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155269779
3-[3-(methylamino)propyl]-1,3-oxazinan-2-one
CID 61349236
3-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155269908
3-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
CID 155269773
1-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]pyrrolidin-2-one
CID 155270363
1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
CID 155269704

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one (CID 155280231) is 3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one is O=C1OCCCN1CCCNc1cc(Cl)ncc1C(F)(F)F.
What is the InChIKey of 3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one?
The InChIKey is XOYFDXVJDLMLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O2/c14-11-7-10(9(8-19-11)13(15,16)17)18-3-1-4-20-5-2-6-22-12(20)21/h7-8H,1-6H2,(H,18,19).
What are the key properties of 3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one?
3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 337.73 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155280231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).