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

C17H15ClF3N3O2 — CID 133330617

IUPAC4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H15ClF3N3O2/c18-12-8-11(17(19,20)21)9-23-16(12)22-6-3-7-24-13-4-1-2-5-14(13)26-10-15(24)25/h1-2,4-5,8-9H,3,6-7,10H2,(H,22,23)
InChIKeyVVNUAFYKBVAHCW-UHFFFAOYSA-N
MW385.77 g/mol
LogP3.98
Rot. Bonds5

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

4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one (PubChem CID 133330617) has the molecular formula C17H15ClF3N3O2 and a molecular weight of 385.77 g/mol. Its IUPAC name is 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
PubChem CID133330617
Molecular FormulaC17H15ClF3N3O2
Molecular Weight385.77 g/mol
Exact Mass385.08
IUPAC Name4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H15ClF3N3O2/c18-12-8-11(17(19,20)21)9-23-16(12)22-6-3-7-24-13-4-1-2-5-14(13)26-10-15(24)25/h1-2,4-5,8-9H,3,6-7,10H2,(H,22,23)
InChIKeyVVNUAFYKBVAHCW-UHFFFAOYSA-N
XLogP3.98
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 42923536
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133330590
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
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione
CID 2767258
4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330693
4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
CID 133330727
3-chloro-N-(5-chloropentyl)-5-(trifluoromethyl)pyridin-2-amine
CID 107320716
6-chloro-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4-dione
CID 78292335
4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330580
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
3-chloro-N-(3-cyclopentylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 106012866

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one (CID 133330617) is 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one?
The InChIKey is VVNUAFYKBVAHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O2/c18-12-8-11(17(19,20)21)9-23-16(12)22-6-3-7-24-13-4-1-2-5-14(13)26-10-15(24)25/h1-2,4-5,8-9H,3,6-7,10H2,(H,22,23).
What are the key properties of 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one?
4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one has a molecular weight of 385.77 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 133330617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).