2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile

C18H15F3N4O2 — CID 133330590

IUPAC2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C18H15F3N4O2/c19-18(20,21)15-7-6-12(10-22)17(24-15)23-8-3-9-25-13-4-1-2-5-14(13)27-11-16(25)26/h1-2,4-7H,3,8-9,11H2,(H,23,24)
InChIKeyGGYQLDRSVSAKAF-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.20
Rot. Bonds5

About 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 133330590) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID133330590
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C18H15F3N4O2/c19-18(20,21)15-7-6-12(10-22)17(24-15)23-8-3-9-25-13-4-1-2-5-14(13)27-11-16(25)26/h1-2,4-7H,3,8-9,11H2,(H,23,24)
InChIKeyGGYQLDRSVSAKAF-UHFFFAOYSA-N
XLogP3.20
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330617
4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one
CID 133330593
4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330607
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330721
4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330693
4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 67153039
4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
CID 133330727
2-[(2-piperidin-1-ylphenyl)methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133439735
4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one
CID 133437995
4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330664
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
CID 119800555
4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330580

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 133330590) is 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1NCCCN1C(=O)COc2ccccc21.
What is the InChIKey of 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is GGYQLDRSVSAKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c19-18(20,21)15-7-6-12(10-22)17(24-15)23-8-3-9-25-13-4-1-2-5-14(13)27-11-16(25)26/h1-2,4-7H,3,8-9,11H2,(H,23,24).
What are the key properties of 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 376.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 133330590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).