3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide

C24H24ClFN2O3 — CID 140592593

IUPAC3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCc1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)c[n+]1[O-]
InChIInChI=1S/C24H24ClFN2O3/c1-3-27-22(29)12-10-20-9-7-16(15-28(20)30)13-18-8-11-21(31-2)23(24(18)26)17-5-4-6-19(25)14-17/h4-9,11,14-15H,3,10,12-13H2,1-2H3,(H,27,29)
InChIKeyCBNWUMZEURADPS-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.45
Rot. Bonds8

About 3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide

3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide (PubChem CID 140592593) has the molecular formula C24H24ClFN2O3 and a molecular weight of 442.92 g/mol. Its IUPAC name is 3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide
PubChem CID140592593
Molecular FormulaC24H24ClFN2O3
Molecular Weight442.92 g/mol
Exact Mass442.15
IUPAC Name3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCc1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)c[n+]1[O-]
InChIInChI=1S/C24H24ClFN2O3/c1-3-27-22(29)12-10-20-9-7-16(15-28(20)30)13-18-8-11-21(31-2)23(24(18)26)17-5-4-6-19(25)14-17/h4-9,11,14-15H,3,10,12-13H2,1-2H3,(H,27,29)
InChIKeyCBNWUMZEURADPS-UHFFFAOYSA-N
XLogP4.45
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.45
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'}

Analyze 3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1H-pyridin-2-one
CID 70224222
[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methanamine;3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propanamide;methane
CID 160583131
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine
CID 58020028
2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino]ethanol
CID 70228503
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridin-2-amine;ethane
CID 143810459
3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol
CID 159113776
1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone
CID 58020277
2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol
CID 160582539
[4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea
CID 69003911
[4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-fluorophenyl]methylurea
CID 70229104
4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate
CID 158092409
[4-[2-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-2-hydroxyethyl]phenyl]urea
CID 68790612

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide?
The IUPAC name of 3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide (CID 140592593) is 3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide.
What is the SMILES notation for 3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide?
The canonical SMILES for 3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide is CCNC(=O)CCc1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)c[n+]1[O-].
What is the InChIKey of 3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide?
The InChIKey is CBNWUMZEURADPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O3/c1-3-27-22(29)12-10-20-9-7-16(15-28(20)30)13-18-8-11-21(31-2)23(24(18)26)17-5-4-6-19(25)14-17/h4-9,11,14-15H,3,10,12-13H2,1-2H3,(H,27,29).
What are the key properties of 3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide?
3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide has a molecular weight of 442.92 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide is sourced from PubChem (CID 140592593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).