5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid

C20H10Cl3F4NO3 — CID 169258458

IUPAC5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1c(Cl)c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C20H10Cl3F4NO3/c1-8-16(23)14(9-5-6-11(21)12(22)7-9)15(19(30)31)18(29)28(8)13-4-2-3-10(17(13)24)20(25,26)27/h2-7H,1H3,(H,30,31)
InChIKeyYHSUPSPNYPABEI-UHFFFAOYSA-N
MW494.66 g/mol
LogP6.63
Rot. Bonds3

About 5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid

5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 169258458) has the molecular formula C20H10Cl3F4NO3 and a molecular weight of 494.66 g/mol. Its IUPAC name is 5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID169258458
Molecular FormulaC20H10Cl3F4NO3
Molecular Weight494.66 g/mol
Exact Mass492.97
IUPAC Name5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1c(Cl)c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C20H10Cl3F4NO3/c1-8-16(23)14(9-5-6-11(21)12(22)7-9)15(19(30)31)18(29)28(8)13-4-2-3-10(17(13)24)20(25,26)27/h2-7H,1H3,(H,30,31)
InChIKeyYHSUPSPNYPABEI-UHFFFAOYSA-N
XLogP6.63
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid (CID 169258458) is 5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid is Cc1c(Cl)c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is YHSUPSPNYPABEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl3F4NO3/c1-8-16(23)14(9-5-6-11(21)12(22)7-9)15(19(30)31)18(29)28(8)13-4-2-3-10(17(13)24)20(25,26)27/h2-7H,1H3,(H,30,31).
What are the key properties of 5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 494.66 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3,4-dichlorophenyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 169258458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).