ethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate

C21H18Cl2F3N3O3 — CID 168932901

IUPACethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)n(CC)c(Cn2cncc2C(F)(F)F)cc1=O
InChIInChI=1S/C21H18Cl2F3N3O3/c1-3-29-13(10-28-11-27-9-17(28)21(24,25)26)8-16(30)18(20(31)32-4-2)19(29)12-5-6-14(22)15(23)7-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyOPDOZMMVRGLCDX-UHFFFAOYSA-N
MW488.29 g/mol
LogP5.28
Rot. Bonds6

About ethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate

ethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 168932901) has the molecular formula C21H18Cl2F3N3O3 and a molecular weight of 488.29 g/mol. Its IUPAC name is ethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate
PubChem CID168932901
Molecular FormulaC21H18Cl2F3N3O3
Molecular Weight488.29 g/mol
Exact Mass487.07
IUPAC Nameethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)n(CC)c(Cn2cncc2C(F)(F)F)cc1=O
InChIInChI=1S/C21H18Cl2F3N3O3/c1-3-29-13(10-28-11-27-9-17(28)21(24,25)26)8-16(30)18(20(31)32-4-2)19(29)12-5-6-14(22)15(23)7-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyOPDOZMMVRGLCDX-UHFFFAOYSA-N
XLogP5.28
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.29
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate (CID 168932901) is ethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)n(CC)c(Cn2cncc2C(F)(F)F)cc1=O.
What is the InChIKey of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is OPDOZMMVRGLCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O3/c1-3-29-13(10-28-11-27-9-17(28)21(24,25)26)8-16(30)18(20(31)32-4-2)19(29)12-5-6-14(22)15(23)7-12/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate?
ethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 488.29 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[5-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 168932901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).