2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid

C20H14Cl2F3N3O3 — CID 170604779

IUPAC2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid
SMILESCCn1c(Cc2ccnc(C(F)(F)F)n2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H14Cl2F3N3O3/c1-2-28-12(8-11-5-6-26-19(27-11)20(23,24)25)9-15(29)16(18(30)31)17(28)10-3-4-13(21)14(22)7-10/h3-7,9H,2,8H2,1H3,(H,30,31)
InChIKeyLNMFBCUNSBODLY-UHFFFAOYSA-N
MW472.25 g/mol
LogP4.94
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid

2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 170604779) has the molecular formula C20H14Cl2F3N3O3 and a molecular weight of 472.25 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid
PubChem CID170604779
Molecular FormulaC20H14Cl2F3N3O3
Molecular Weight472.25 g/mol
Exact Mass471.04
IUPAC Name2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid
SMILESCCn1c(Cc2ccnc(C(F)(F)F)n2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H14Cl2F3N3O3/c1-2-28-12(8-11-5-6-26-19(27-11)20(23,24)25)9-15(29)16(18(30)31)17(28)10-3-4-13(21)14(22)7-10/h3-7,9H,2,8H2,1H3,(H,30,31)
InChIKeyLNMFBCUNSBODLY-UHFFFAOYSA-N
XLogP4.94
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.25
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid (CID 170604779) is 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid is CCn1c(Cc2ccnc(C(F)(F)F)n2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is LNMFBCUNSBODLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N3O3/c1-2-28-12(8-11-5-6-26-19(27-11)20(23,24)25)9-15(29)16(18(30)31)17(28)10-3-4-13(21)14(22)7-10/h3-7,9H,2,8H2,1H3,(H,30,31).
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 472.25 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 170604779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).