1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide

C18H18F3N2O2+ — CID 159964110

IUPAC1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide
SMILESCc1cccc(C)c1CC(=O)C[n+]1ccc(C(N)=O)c(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O2/c1-11-4-3-5-12(2)15(11)8-13(24)9-23-7-6-14(17(22)25)16(10-23)18(19,20)21/h3-7,10H,8-9H2,1-2H3,(H-,22,25)/p+1
InChIKeyODRYWQRRWPFMLN-UHFFFAOYSA-O
MW351.35 g/mol
LogP2.52
Rot. Bonds5

About 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide

1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide (PubChem CID 159964110) has the molecular formula C18H18F3N2O2+ and a molecular weight of 351.35 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide
PubChem CID159964110
Molecular FormulaC18H18F3N2O2+
Molecular Weight351.35 g/mol
Exact Mass351.13
IUPAC Name1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide
SMILESCc1cccc(C)c1CC(=O)C[n+]1ccc(C(N)=O)c(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O2/c1-11-4-3-5-12(2)15(11)8-13(24)9-23-7-6-14(17(22)25)16(10-23)18(19,20)21/h3-7,10H,8-9H2,1-2H3,(H-,22,25)/p+1
InChIKeyODRYWQRRWPFMLN-UHFFFAOYSA-O
XLogP2.52
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide
CID 160973705
1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide
CID 159447069
2-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 69461429
1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide
CID 158433478
3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 36591659
3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116592982
2-(methylaminomethyl)-3-(trifluoromethyl)benzamide
CID 144717479
4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 116608453
1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one
CID 159619482
1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one
CID 158305612
1-(2,6-dimethylphenyl)-3-(methylamino)propan-2-one
CID 116553750
6-amino-1-(2,6-dimethylphenyl)hexan-2-one
CID 116571966

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide (CID 159964110) is 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide is Cc1cccc(C)c1CC(=O)C[n+]1ccc(C(N)=O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide?
The InChIKey is ODRYWQRRWPFMLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17F3N2O2/c1-11-4-3-5-12(2)15(11)8-13(24)9-23-7-6-14(17(22)25)16(10-23)18(19,20)21/h3-7,10H,8-9H2,1-2H3,(H-,22,25)/p+1.
What are the key properties of 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide?
1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide has a molecular weight of 351.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 159964110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).