4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium

C25H19F4N3O — CID 24899986

IUPAC4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)nc2c1-c1c(F)cccc1F
InChIInChI=1S/C25H19F4N3O/c26-15-4-5-16(21(29)12-15)18-13-22(14-6-9-30-10-7-14)31-24-17(18)8-11-32(33)25(24)23-19(27)2-1-3-20(23)28/h1-5,8,11-14,30H,6-7,9-10H2
InChIKeyRPUXEEGYMIWYIF-UHFFFAOYSA-N
MW453.44 g/mol
LogP5.23
Rot. Bonds3

About 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium

4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium (PubChem CID 24899986) has the molecular formula C25H19F4N3O and a molecular weight of 453.44 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
PubChem CID24899986
Molecular FormulaC25H19F4N3O
Molecular Weight453.44 g/mol
Exact Mass453.15
IUPAC Name4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)nc2c1-c1c(F)cccc1F
InChIInChI=1S/C25H19F4N3O/c26-15-4-5-16(21(29)12-15)18-13-22(14-6-9-30-10-7-14)31-24-17(18)8-11-32(33)25(24)23-19(27)2-1-3-20(23)28/h1-5,8,11-14,30H,6-7,9-10H2
InChIKeyRPUXEEGYMIWYIF-UHFFFAOYSA-N
XLogP5.23
TPSA51.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium
CID 24896996
4-(2-chloro-4-fluorophenyl)-8-(2-chlorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 87661622
8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium
CID 24898752
4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 24896768
2-(1-methylpiperidin-4-yl)-7-oxido-4,8-diphenyl-1,7-naphthyridin-7-ium
CID 59479316
8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 24899479
8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-N-piperidin-4-yl-1,7-naphthyridin-2-amine
CID 24898100
8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 87616358
4-(2,6-difluorophenyl)-2-piperidin-4-yl-1,3-thiazole
CID 55084480
4-[(4-fluorophenyl)methyl]-2-methyl-6-piperidin-4-ylpyrimidine
CID 110090018
5-fluoro-3-piperidin-4-ylcinnoline;hydrochloride
CID 175962156
4-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]piperidine;hydrochloride
CID 90169798

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium?
The IUPAC name of 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium (CID 24899986) is 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium.
What is the SMILES notation for 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium?
The canonical SMILES for 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium is [O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)nc2c1-c1c(F)cccc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium?
The InChIKey is RPUXEEGYMIWYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O/c26-15-4-5-16(21(29)12-15)18-13-22(14-6-9-30-10-7-14)31-24-17(18)8-11-32(33)25(24)23-19(27)2-1-3-20(23)28/h1-5,8,11-14,30H,6-7,9-10H2.
What are the key properties of 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium?
4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium has a molecular weight of 453.44 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium is sourced from PubChem (CID 24899986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).