3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one

C19H13Cl2F3N2O2 — CID 11847735

IUPAC3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2c[nH]c(-c3ccc(C(F)(F)F)cc3Cl)cc2=O)c(=O)c1Cl
InChIInChI=1S/C19H13Cl2F3N2O2/c1-8-16(18(28)17(21)9(2)26-8)12-7-25-14(6-15(12)27)11-4-3-10(5-13(11)20)19(22,23)24/h3-7H,1-2H3,(H,25,27)(H,26,28)
InChIKeyBOAWBHWBDLFYFO-UHFFFAOYSA-N
MW429.23 g/mol
LogP5.34
Rot. Bonds2

About 3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one

3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 11847735) has the molecular formula C19H13Cl2F3N2O2 and a molecular weight of 429.23 g/mol. Its IUPAC name is 3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one
PubChem CID11847735
Molecular FormulaC19H13Cl2F3N2O2
Molecular Weight429.23 g/mol
Exact Mass428.03
IUPAC Name3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2c[nH]c(-c3ccc(C(F)(F)F)cc3Cl)cc2=O)c(=O)c1Cl
InChIInChI=1S/C19H13Cl2F3N2O2/c1-8-16(18(28)17(21)9(2)26-8)12-7-25-14(6-15(12)27)11-4-3-10(5-13(11)20)19(22,23)24/h3-7H,1-2H3,(H,25,27)(H,26,28)
InChIKeyBOAWBHWBDLFYFO-UHFFFAOYSA-N
XLogP5.34
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.23
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one (CID 11847735) is 3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2c[nH]c(-c3ccc(C(F)(F)F)cc3Cl)cc2=O)c(=O)c1Cl.
What is the InChIKey of 3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is BOAWBHWBDLFYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O2/c1-8-16(18(28)17(21)9(2)26-8)12-7-25-14(6-15(12)27)11-4-3-10(5-13(11)20)19(22,23)24/h3-7H,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one?
3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 429.23 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 11847735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).