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

C21H12Cl3F4NO3 — CID 169258493

IUPAC5-chloro-4-(3,4-dichlorophenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1c(Cl)c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n1Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C21H12Cl3F4NO3/c1-9-18(24)16(10-3-5-13(22)14(23)6-10)17(20(31)32)19(30)29(9)8-11-2-4-12(7-15(11)25)21(26,27)28/h2-7H,8H2,1H3,(H,31,32)
InChIKeyZAQAFPDNRUNFQW-UHFFFAOYSA-N
MW508.68 g/mol
LogP6.69
Rot. Bonds4

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

5-chloro-4-(3,4-dichlorophenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 169258493) has the molecular formula C21H12Cl3F4NO3 and a molecular weight of 508.68 g/mol. Its IUPAC name is 5-chloro-4-(3,4-dichlorophenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-(3,4-dichlorophenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID169258493
Molecular FormulaC21H12Cl3F4NO3
Molecular Weight508.68 g/mol
Exact Mass506.98
IUPAC Name5-chloro-4-(3,4-dichlorophenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1c(Cl)c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n1Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C21H12Cl3F4NO3/c1-9-18(24)16(10-3-5-13(22)14(23)6-10)17(20(31)32)19(30)29(9)8-11-2-4-12(7-15(11)25)21(26,27)28/h2-7H,8H2,1H3,(H,31,32)
InChIKeyZAQAFPDNRUNFQW-UHFFFAOYSA-N
XLogP6.69
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 2764018
CID 2764018
CID 86652895
CID 86652895
CID 86652896
CID 86652896
CID 87273413
CID 87273413
CID 169258437
CID 169258437
CID 169258446
CID 169258446
CID 169258448
CID 169258448
CID 169258449
CID 169258449
CID 169258450
CID 169258450
CID 169258452
CID 169258452
CID 169258455
CID 169258455
CID 169258458
CID 169258458

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,4-dichlorophenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-4-(3,4-dichlorophenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopyridine-3-carboxylic acid (CID 169258493) is 5-chloro-4-(3,4-dichlorophenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-4-(3,4-dichlorophenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-4-(3,4-dichlorophenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopyridine-3-carboxylic acid is Cc1c(Cl)c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n1Cc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 5-chloro-4-(3,4-dichlorophenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is ZAQAFPDNRUNFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl3F4NO3/c1-9-18(24)16(10-3-5-13(22)14(23)6-10)17(20(31)32)19(30)29(9)8-11-2-4-12(7-15(11)25)21(26,27)28/h2-7H,8H2,1H3,(H,31,32).
What are the key properties of 5-chloro-4-(3,4-dichlorophenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopyridine-3-carboxylic acid?
5-chloro-4-(3,4-dichlorophenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 508.68 g/mol, XLogP of 6.69, 4 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-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 169258493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).