2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide

C28H22ClF3N2O4 — CID 118116438

IUPAC2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cc2cc(Cl)ccc2F)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C28H22ClF3N2O4/c1-3-37-26-14-28(36)34(2)15-21(26)20-13-19(33-27(35)11-16-10-17(29)4-7-22(16)31)6-9-24(20)38-25-8-5-18(30)12-23(25)32/h4-10,12-15H,3,11H2,1-2H3,(H,33,35)
InChIKeyIOMTUXKHPLOZPL-UHFFFAOYSA-N
MW542.94 g/mol
LogP6.50
Rot. Bonds8

About 2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide

2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide (PubChem CID 118116438) has the molecular formula C28H22ClF3N2O4 and a molecular weight of 542.94 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide
PubChem CID118116438
Molecular FormulaC28H22ClF3N2O4
Molecular Weight542.94 g/mol
Exact Mass542.12
IUPAC Name2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cc2cc(Cl)ccc2F)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C28H22ClF3N2O4/c1-3-37-26-14-28(36)34(2)15-21(26)20-13-19(33-27(35)11-16-10-17(29)4-7-22(16)31)6-9-24(20)38-25-8-5-18(30)12-23(25)32/h4-10,12-15H,3,11H2,1-2H3,(H,33,35)
InChIKeyIOMTUXKHPLOZPL-UHFFFAOYSA-N
XLogP6.50
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide (CID 118116438) is 2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide is CCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cc2cc(Cl)ccc2F)ccc1Oc1ccc(F)cc1F.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide?
The InChIKey is IOMTUXKHPLOZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N2O4/c1-3-37-26-14-28(36)34(2)15-21(26)20-13-19(33-27(35)11-16-10-17(29)4-7-22(16)31)6-9-24(20)38-25-8-5-18(30)12-23(25)32/h4-10,12-15H,3,11H2,1-2H3,(H,33,35).
What are the key properties of 2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide?
2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide has a molecular weight of 542.94 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide is sourced from PubChem (CID 118116438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).