N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide

C24H30FN3O3 — CID 26407799

IUPACN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide
SMILESO=C(c1ccc[n+]([O-])c1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1
InChIInChI=1S/C24H30FN3O3/c25-23-8-2-1-5-20(23)16-26-12-9-19(10-13-26)15-27(18-22-7-4-14-31-22)24(29)21-6-3-11-28(30)17-21/h1-3,5-6,8,11,17,19,22H,4,7,9-10,12-16,18H2/t22-/m1/s1
InChIKeyCSSBTQQLLXYEIB-JOCHJYFZSA-N
MW427.52 g/mol
LogP2.99
Rot. Bonds7

About N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide

N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide (PubChem CID 26407799) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide
PubChem CID26407799
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide
SMILESO=C(c1ccc[n+]([O-])c1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1
InChIInChI=1S/C24H30FN3O3/c25-23-8-2-1-5-20(23)16-26-12-9-19(10-13-26)15-27(18-22-7-4-14-31-22)24(29)21-6-3-11-28(30)17-21/h1-3,5-6,8,11,17,19,22H,4,7,9-10,12-16,18H2/t22-/m1/s1
InChIKeyCSSBTQQLLXYEIB-JOCHJYFZSA-N
XLogP2.99
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide 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

N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 72880001
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 45189592
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 45208136
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1H-pyridine-3-carboxamide
CID 28956359
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide
CID 45171410
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 97280461
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyridine-3-carboxamide
CID 25454692
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1H-pyridine-3-carboxamide
CID 25454686
2-(3-fluorophenyl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 45216465
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-2-carboxamide
CID 26391063
1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 45236449
2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 97273079

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide (CID 26407799) is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide is O=C(c1ccc[n+]([O-])c1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1.
What is the InChIKey of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide?
The InChIKey is CSSBTQQLLXYEIB-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H30FN3O3/c25-23-8-2-1-5-20(23)16-26-12-9-19(10-13-26)15-27(18-22-7-4-14-31-22)24(29)21-6-3-11-28(30)17-21/h1-3,5-6,8,11,17,19,22H,4,7,9-10,12-16,18H2/t22-/m1/s1.
What are the key properties of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide?
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide has a molecular weight of 427.52 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 26407799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).