2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one

C20H20F3N3OS — CID 44533554

IUPAC2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCNCc2cccc(SC(F)(F)F)c2)[nH]c2ccccc12
InChIInChI=1S/C20H20F3N3OS/c21-20(22,23)28-15-6-3-5-14(11-15)13-24-9-4-10-25-19-12-18(27)16-7-1-2-8-17(16)26-19/h1-3,5-8,11-12,24H,4,9-10,13H2,(H2,25,26,27)
InChIKeyABJGQIJGWXRNON-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.73
Rot. Bonds8

About 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one

2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one (PubChem CID 44533554) has the molecular formula C20H20F3N3OS and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
PubChem CID44533554
Molecular FormulaC20H20F3N3OS
Molecular Weight407.46 g/mol
Exact Mass407.13
IUPAC Name2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCNCc2cccc(SC(F)(F)F)c2)[nH]c2ccccc12
InChIInChI=1S/C20H20F3N3OS/c21-20(22,23)28-15-6-3-5-14(11-15)13-24-9-4-10-25-19-12-18(27)16-7-1-2-8-17(16)26-19/h1-3,5-8,11-12,24H,4,9-10,13H2,(H2,25,26,27)
InChIKeyABJGQIJGWXRNON-UHFFFAOYSA-N
XLogP4.73
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one (CID 44533554) is 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one is O=c1cc(NCCCNCc2cccc(SC(F)(F)F)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one?
The InChIKey is ABJGQIJGWXRNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3OS/c21-20(22,23)28-15-6-3-5-14(11-15)13-24-9-4-10-25-19-12-18(27)16-7-1-2-8-17(16)26-19/h1-3,5-8,11-12,24H,4,9-10,13H2,(H2,25,26,27).
What are the key properties of 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one?
2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one has a molecular weight of 407.46 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one is sourced from PubChem (CID 44533554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).