N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid

C16H22F3N3O4 — CID 154886003

IUPACN-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(CC1CCCCN1C)C(=O)c1cc[n+]([O-])cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2.C2HF3O2/c1-15-8-4-3-5-13(15)11-16(2)14(18)12-6-9-17(19)10-7-12;3-2(4,5)1(6)7/h6-7,9-10,13H,3-5,8,11H2,1-2H3;(H,6,7)
InChIKeyMENGCNOXRRJEGX-UHFFFAOYSA-N
MW377.36 g/mol
LogP1.51
Rot. Bonds3

About N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid

N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154886003) has the molecular formula C16H22F3N3O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154886003
Molecular FormulaC16H22F3N3O4
Molecular Weight377.36 g/mol
Exact Mass377.16
IUPAC NameN-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(CC1CCCCN1C)C(=O)c1cc[n+]([O-])cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2.C2HF3O2/c1-15-8-4-3-5-13(15)11-16(2)14(18)12-6-9-17(19)10-7-12;3-2(4,5)1(6)7/h6-7,9-10,13H,3-5,8,11H2,1-2H3;(H,6,7)
InChIKeyMENGCNOXRRJEGX-UHFFFAOYSA-N
XLogP1.51
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
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-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid 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-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154887248
4-amino-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 79303600
3-methoxy-N-methyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]benzamide
CID 29055690
3-methoxy-N-methyl-N-[[(2S)-1-methylpiperidin-2-yl]methyl]benzamide
CID 29055686
3,5-dihydroxy-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 107704093
5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 79315921
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(1-methylpiperidin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154889287
4-(furan-2-yl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 77086645
2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid
CID 77081369
2-bromo-4-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 79318747
3-hydroxy-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide
CID 79319888
2-fluoro-N,3-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 81480578

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid (CID 154886003) is N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid is CN(CC1CCCCN1C)C(=O)c1cc[n+]([O-])cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MENGCNOXRRJEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.C2HF3O2/c1-15-8-4-3-5-13(15)11-16(2)14(18)12-6-9-17(19)10-7-12;3-2(4,5)1(6)7/h6-7,9-10,13H,3-5,8,11H2,1-2H3;(H,6,7).
What are the key properties of N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid?
N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 377.36 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).