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

C23H26F3N3OS — CID 44533565

IUPAC2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one
SMILESCCCC(CNCc1cccc(SC(F)(F)F)c1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C23H26F3N3OS/c1-2-6-17(14-27-13-16-7-5-8-18(11-16)31-23(24,25)26)15-28-22-12-21(30)19-9-3-4-10-20(19)29-22/h3-5,7-12,17,27H,2,6,13-15H2,1H3,(H2,28,29,30)
InChIKeyIKMSGXJRMDCLOQ-UHFFFAOYSA-N
MW449.54 g/mol
LogP5.76
Rot. Bonds10

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

2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one (PubChem CID 44533565) has the molecular formula C23H26F3N3OS and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one
PubChem CID44533565
Molecular FormulaC23H26F3N3OS
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Name2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one
SMILESCCCC(CNCc1cccc(SC(F)(F)F)c1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C23H26F3N3OS/c1-2-6-17(14-27-13-16-7-5-8-18(11-16)31-23(24,25)26)15-28-22-12-21(30)19-9-3-4-10-20(19)29-22/h3-5,7-12,17,27H,2,6,13-15H2,1H3,(H2,28,29,30)
InChIKeyIKMSGXJRMDCLOQ-UHFFFAOYSA-N
XLogP5.76
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one with MolForge

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Related Compounds

Bederocin
CID 9868368
2-[2-[[(3-iodophenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one
CID 10299181
2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
CID 44533554
2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
CID 44533557
2-(3-Benzylamino-propylamino)-1H-quinolin-4-one
CID 44373222
2-[4-[[3-(trifluoromethyl)phenyl]methylamino]butylamino]-1H-quinolin-4-one
CID 44533435
(E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 44533535
2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
CID 44533561
2-[2-[[(3-methylphenyl)methylamino]methyl]pentylamino]-1H-quinolin-4-one
CID 44533568
2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44535207
2-[3-[[4,5-dimethyl-3-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44535368
2-[3-[(3-iodo-4,5-dimethylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44535370

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one (CID 44533565) is 2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one is CCCC(CNCc1cccc(SC(F)(F)F)c1)CNc1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of 2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one?
The InChIKey is IKMSGXJRMDCLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3OS/c1-2-6-17(14-27-13-16-7-5-8-18(11-16)31-23(24,25)26)15-28-22-12-21(30)19-9-3-4-10-20(19)29-22/h3-5,7-12,17,27H,2,6,13-15H2,1H3,(H2,28,29,30).
What are the key properties of 2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one?
2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one has a molecular weight of 449.54 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one is sourced from PubChem (CID 44533565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).