(4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone

C50H40F4N4O3 — CID 163899024

IUPAC(4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone
SMILESO=C(c1ccc2c(-c3ccc4c(ccc[n+]4[O-])c3)cccc2c1)N1CCC(F)(F)CC1.O=C(c1ccc2c(-c3ccc4ncccc4c3)cccc2c1)N1CCC(F)(F)CC1
InChIInChI=1S/C25H20F2N2O2.C25H20F2N2O/c26-25(27)10-13-28(14-11-25)24(30)20-6-8-22-17(16-20)3-1-5-21(22)18-7-9-23-19(15-18)4-2-12-29(23)31;26-25(27)10-13-29(14-11-25)24(30)20-6-8-22-17(16-20)3-1-5-21(22)18-7-9-23-19(15-18)4-2-12-28-23/h1-9,12,15-16H,10-11,13-14H2;1-9,12,15-16H,10-11,13-14H2
InChIKeyQIECLAOZVVMBNN-UHFFFAOYSA-N
MW820.89 g/mol
LogP11.09
Rot. Bonds4

About (4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone

(4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone (PubChem CID 163899024) has the molecular formula C50H40F4N4O3 and a molecular weight of 820.89 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone
PubChem CID163899024
Molecular FormulaC50H40F4N4O3
Molecular Weight820.89 g/mol
Exact Mass820.30
IUPAC Name(4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone
SMILESO=C(c1ccc2c(-c3ccc4c(ccc[n+]4[O-])c3)cccc2c1)N1CCC(F)(F)CC1.O=C(c1ccc2c(-c3ccc4ncccc4c3)cccc2c1)N1CCC(F)(F)CC1
InChIInChI=1S/C25H20F2N2O2.C25H20F2N2O/c26-25(27)10-13-28(14-11-25)24(30)20-6-8-22-17(16-20)3-1-5-21(22)18-7-9-23-19(15-18)4-2-12-29(23)31;26-25(27)10-13-29(14-11-25)24(30)20-6-8-22-17(16-20)3-1-5-21(22)18-7-9-23-19(15-18)4-2-12-28-23/h1-9,12,15-16H,10-11,13-14H2;1-9,12,15-16H,10-11,13-14H2
InChIKeyQIECLAOZVVMBNN-UHFFFAOYSA-N
XLogP11.09
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.89
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone with MolForge

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Related Compounds

4-[2-methyl-4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53308042
N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide
CID 57398678
1-oxo-2-(quinolin-4-ylmethyl)-N-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24959937
1-[4-[4-(4-Methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 49781042
1-(4-(1-propionyl-1,2,3,6-tetrahydropyridin-4-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49781043
4-[4-(2-Oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 49871897
N-(1-Methylpiperidin-4-yl)-4'-(2-oxo-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-1(2H)-yl)-2'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxamide
CID 53308041
N-methyl-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 56673417
N-methyl-4-[1-[2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168276664
6-Methyl-4-{[4-(4-nitrophenyl)-1-piperazinyl]carbonyl}-2-(3-pyridinyl)quinoline
CID 2965407
N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide
CID 54754172
N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propanamide
CID 56640976

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone (CID 163899024) is (4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone is O=C(c1ccc2c(-c3ccc4c(ccc[n+]4[O-])c3)cccc2c1)N1CCC(F)(F)CC1.O=C(c1ccc2c(-c3ccc4ncccc4c3)cccc2c1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone?
The InChIKey is QIECLAOZVVMBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O2.C25H20F2N2O/c26-25(27)10-13-28(14-11-25)24(30)20-6-8-22-17(16-20)3-1-5-21(22)18-7-9-23-19(15-18)4-2-12-29(23)31;26-25(27)10-13-29(14-11-25)24(30)20-6-8-22-17(16-20)3-1-5-21(22)18-7-9-23-19(15-18)4-2-12-28-23/h1-9,12,15-16H,10-11,13-14H2;1-9,12,15-16H,10-11,13-14H2.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone?
(4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone has a molecular weight of 820.89 g/mol, XLogP of 11.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[5-(1-oxidoquinolin-1-ium-6-yl)naphthalen-2-yl]methanone;(4,4-difluoropiperidin-1-yl)-(5-quinolin-6-ylnaphthalen-2-yl)methanone is sourced from PubChem (CID 163899024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).