2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one

C20H19F4N3O — CID 44533557

IUPAC2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCNCc2cc(C(F)(F)F)ccc2F)[nH]c2ccccc12
InChIInChI=1S/C20H19F4N3O/c21-16-7-6-14(20(22,23)24)10-13(16)12-25-8-3-9-26-19-11-18(28)15-4-1-2-5-17(15)27-19/h1-2,4-7,10-11,25H,3,8-9,12H2,(H2,26,27,28)
InChIKeyUAXUSSKBZAMPGW-UHFFFAOYSA-N
MW393.38 g/mol
LogP4.28
Rot. Bonds7

About 2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one

2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one (PubChem CID 44533557) has the molecular formula C20H19F4N3O and a molecular weight of 393.38 g/mol. Its IUPAC name is 2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
PubChem CID44533557
Molecular FormulaC20H19F4N3O
Molecular Weight393.38 g/mol
Exact Mass393.15
IUPAC Name2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCNCc2cc(C(F)(F)F)ccc2F)[nH]c2ccccc12
InChIInChI=1S/C20H19F4N3O/c21-16-7-6-14(20(22,23)24)10-13(16)12-25-8-3-9-26-19-11-18(28)15-4-1-2-5-17(15)27-19/h1-2,4-7,10-11,25H,3,8-9,12H2,(H2,26,27,28)
InChIKeyUAXUSSKBZAMPGW-UHFFFAOYSA-N
XLogP4.28
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one (CID 44533557) is 2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one is O=c1cc(NCCCNCc2cc(C(F)(F)F)ccc2F)[nH]c2ccccc12.
What is the InChIKey of 2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one?
The InChIKey is UAXUSSKBZAMPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O/c21-16-7-6-14(20(22,23)24)10-13(16)12-25-8-3-9-26-19-11-18(28)15-4-1-2-5-17(15)27-19/h1-2,4-7,10-11,25H,3,8-9,12H2,(H2,26,27,28).
What are the key properties of 2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one?
2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one has a molecular weight of 393.38 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one is sourced from PubChem (CID 44533557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).