N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide

C19H21ClFN3O3 — CID 60513372

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC1CN(C(CNC(=O)c2cccc[n+]2[O-])c2c(F)cccc2Cl)CCO1
InChIInChI=1S/C19H21ClFN3O3/c1-13-12-23(9-10-27-13)17(18-14(20)5-4-6-15(18)21)11-22-19(25)16-7-2-3-8-24(16)26/h2-8,13,17H,9-12H2,1H3,(H,22,25)
InChIKeyVHIDBNDTWIYBOT-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.30
Rot. Bonds5

About N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60513372) has the molecular formula C19H21ClFN3O3 and a molecular weight of 393.85 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60513372
Molecular FormulaC19H21ClFN3O3
Molecular Weight393.85 g/mol
Exact Mass393.13
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC1CN(C(CNC(=O)c2cccc[n+]2[O-])c2c(F)cccc2Cl)CCO1
InChIInChI=1S/C19H21ClFN3O3/c1-13-12-23(9-10-27-13)17(18-14(20)5-4-6-15(18)21)11-22-19(25)16-7-2-3-8-24(16)26/h2-8,13,17H,9-12H2,1H3,(H,22,25)
InChIKeyVHIDBNDTWIYBOT-UHFFFAOYSA-N
XLogP2.30
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.30
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'}

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Related Compounds

2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]benzamide
CID 47035989
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-6-fluorobenzamide
CID 55714599
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]acetamide
CID 51080950
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86990626
4-chloro-N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-methylpyrrole-2-carboxamide
CID 52501681
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 154750278
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-methylsulfonylfuran-2-carboxamide
CID 86944324
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3-methylbutanamide
CID 94866265
2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methylpropanamide
CID 119849364
(2S)-2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3,3-dimethylbutanamide
CID 119849378
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-pyridin-3-yloxybenzamide
CID 60588609
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-(methylamino)butanamide
CID 119849366

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 60513372) is N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide is CC1CN(C(CNC(=O)c2cccc[n+]2[O-])c2c(F)cccc2Cl)CCO1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is VHIDBNDTWIYBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3/c1-13-12-23(9-10-27-13)17(18-14(20)5-4-6-15(18)21)11-22-19(25)16-7-2-3-8-24(16)26/h2-8,13,17H,9-12H2,1H3,(H,22,25).
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 393.85 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60513372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).