1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride

C15H12Cl2F3N3O2 — CID 18285363

IUPAC1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride
SMILESNC(=O)c1ccc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1.[Cl-]
InChIInChI=1S/C15H11ClF3N3O2.ClH/c16-11-4-3-10(15(17,18)19)6-12(11)21-13(23)8-22-5-1-2-9(7-22)14(20)24;/h1-7H,8H2,(H2-,20,21,23,24);1H
InChIKeyQBMQSYWMPAGUTG-UHFFFAOYSA-N
MW394.18 g/mol
LogP-0.61
Rot. Bonds4

About 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride

1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride (PubChem CID 18285363) has the molecular formula C15H12Cl2F3N3O2 and a molecular weight of 394.18 g/mol. Its IUPAC name is 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride.

Molecular Properties

Compound Name1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride
PubChem CID18285363
Molecular FormulaC15H12Cl2F3N3O2
Molecular Weight394.18 g/mol
Exact Mass393.03
IUPAC Name1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride
SMILESNC(=O)c1ccc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1.[Cl-]
InChIInChI=1S/C15H11ClF3N3O2.ClH/c16-11-4-3-10(15(17,18)19)6-12(11)21-13(23)8-22-5-1-2-9(7-22)14(20)24;/h1-7H,8H2,(H2-,20,21,23,24);1H
InChIKeyQBMQSYWMPAGUTG-UHFFFAOYSA-N
XLogP-0.61
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854105
1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 31336023
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
N-[3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 17154442
1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide
CID 11792963
2-benzylsulfonyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 2162964
1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831500
dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 8854240
2-(3-hydroxypyridin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8751008
4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 7064540
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2-cyanophenyl)propanediamide
CID 108956408
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777191

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride?
The IUPAC name of 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride (CID 18285363) is 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride.
What is the SMILES notation for 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride?
The canonical SMILES for 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride is NC(=O)c1ccc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1.[Cl-].
What is the InChIKey of 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride?
The InChIKey is QBMQSYWMPAGUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3O2.ClH/c16-11-4-3-10(15(17,18)19)6-12(11)21-13(23)8-22-5-1-2-9(7-22)14(20)24;/h1-7H,8H2,(H2-,20,21,23,24);1H.
What are the key properties of 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride?
1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride has a molecular weight of 394.18 g/mol, XLogP of -0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride is sourced from PubChem (CID 18285363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).