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

C23H26F3N3O2 — CID 44533563

IUPAC2-[2-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one
SMILESCCCC(CNCc1cccc(OC(F)(F)F)c1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C23H26F3N3O2/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)
InChIKeyVIGDXNBPKKRDTF-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.04
Rot. Bonds10

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

2-[2-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one (PubChem CID 44533563) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[2-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[2-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one
PubChem CID44533563
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name2-[2-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one
SMILESCCCC(CNCc1cccc(OC(F)(F)F)c1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C23H26F3N3O2/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)
InChIKeyVIGDXNBPKKRDTF-UHFFFAOYSA-N
XLogP5.04
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(Trifluoromethoxy)-4-quinolinol
CID 2775104
6-(Trifluoromethoxy)-2-(trifluoromethyl)quinolin-4(1H)-one
CID 2775106
6-Methoxy-2-phenyl-4-quinolone
CID 124348
2-(3-(Benzyloxy)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 300572
3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 56965231
N-[3-(3-methoxyphenyl)-1-methyl-4-oxo-1,4-dihydroquinolin-2-yl]butanamide
CID 4906475
2-(3-Methoxy-phenyl)-6-pyrrolidin-1-yl-1H-quinolin-4-one
CID 379514
3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one
CID 67609434
6-Methoxyquinolin-4-ol
CID 253309
2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 70696277
N-[3-(2-methoxyphenyl)-1-methyl-4-oxo-2-quinolinyl]-2-methylpropanamide
CID 2029483
N-(4-acetylphenyl)-N'-[4-(difluoromethoxy)-2-methylphenyl]thiourea
CID 2206082

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[2-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one (CID 44533563) is 2-[2-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[2-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[2-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one is CCCC(CNCc1cccc(OC(F)(F)F)c1)CNc1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of 2-[2-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one?
The InChIKey is VIGDXNBPKKRDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/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-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one?
2-[2-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one has a molecular weight of 433.47 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one is sourced from PubChem (CID 44533563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).