N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate

C27H32FN3O5S — CID 71566575

IUPACN-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate
SMILESCN(C(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C1CC[N+](C)(C)CC1.CS(=O)(=O)[O-]
InChIInChI=1S/C26H29FN3O2.CH4O3S/c1-29(21-15-17-30(2,3)18-16-21)26(31)25-6-4-5-24(28-25)19-7-11-22(12-8-19)32-23-13-9-20(27)10-14-23;1-5(2,3)4/h4-14,21H,15-18H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNDXGLQVSHWXGDB-UHFFFAOYSA-M
MW529.63 g/mol
LogP4.15
Rot. Bonds5

About N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate

N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate (PubChem CID 71566575) has the molecular formula C27H32FN3O5S and a molecular weight of 529.63 g/mol. Its IUPAC name is N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate.

Molecular Properties

Compound NameN-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate
PubChem CID71566575
Molecular FormulaC27H32FN3O5S
Molecular Weight529.63 g/mol
Exact Mass529.20
IUPAC NameN-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate
SMILESCN(C(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C1CC[N+](C)(C)CC1.CS(=O)(=O)[O-]
InChIInChI=1S/C26H29FN3O2.CH4O3S/c1-29(21-15-17-30(2,3)18-16-21)26(31)25-6-4-5-24(28-25)19-7-11-22(12-8-19)32-23-13-9-20(27)10-14-23;1-5(2,3)4/h4-14,21H,15-18H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNDXGLQVSHWXGDB-UHFFFAOYSA-M
XLogP4.15
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate 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

methyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate
CID 66666760
6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide
CID 71566495
2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate
CID 71566573
6-[4-(4-trimethylstannylphenoxy)phenyl]pyridine-2-carboxamide
CID 59501986
5-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonyl-2-methylbenzonitrile
CID 118553573
6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine
CID 67981445
N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56643700
[6-(4-methoxyphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211403
3-(4-fluorophenyl)-N-methyl-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;hydrochloride
CID 119441233
(1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxybutan-2-one
CID 121354458
6-[4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
CID 86275713
N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 118343436

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate?
The IUPAC name of N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate (CID 71566575) is N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate.
What is the SMILES notation for N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate?
The canonical SMILES for N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate is CN(C(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C1CC[N+](C)(C)CC1.CS(=O)(=O)[O-].
What is the InChIKey of N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate?
The InChIKey is NDXGLQVSHWXGDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29FN3O2.CH4O3S/c1-29(21-15-17-30(2,3)18-16-21)26(31)25-6-4-5-24(28-25)19-7-11-22(12-8-19)32-23-13-9-20(27)10-14-23;1-5(2,3)4/h4-14,21H,15-18H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate?
N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate has a molecular weight of 529.63 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate is sourced from PubChem (CID 71566575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).