3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

C19H16ClF3N2O2S — CID 67398229

IUPAC3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCSc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(Cl)c(=O)[nH]2)cc1C(F)(F)F
InChIInChI=1S/C19H16ClF3N2O2S/c1-28-16-6-2-10(8-13(16)19(21,22)23)12(9-11-3-7-17(26)24-11)15-5-4-14(20)18(27)25-15/h2,4-6,8-9,11H,3,7H2,1H3,(H,24,26)(H,25,27)/b12-9+/t11-/m1/s1
InChIKeyOTFUYYWKCXIGDP-LWMMSDEHSA-N
MW428.86 g/mol
LogP4.48
Rot. Bonds4

About 3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 67398229) has the molecular formula C19H16ClF3N2O2S and a molecular weight of 428.86 g/mol. Its IUPAC name is 3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
PubChem CID67398229
Molecular FormulaC19H16ClF3N2O2S
Molecular Weight428.86 g/mol
Exact Mass428.06
IUPAC Name3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCSc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(Cl)c(=O)[nH]2)cc1C(F)(F)F
InChIInChI=1S/C19H16ClF3N2O2S/c1-28-16-6-2-10(8-13(16)19(21,22)23)12(9-11-3-7-17(26)24-11)15-5-4-14(20)18(27)25-15/h2,4-6,8-9,11H,3,7H2,1H3,(H,24,26)(H,25,27)/b12-9+/t11-/m1/s1
InChIKeyOTFUYYWKCXIGDP-LWMMSDEHSA-N
XLogP4.48
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 67398229) is 3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is CSc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(Cl)c(=O)[nH]2)cc1C(F)(F)F.
What is the InChIKey of 3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The InChIKey is OTFUYYWKCXIGDP-LWMMSDEHSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2S/c1-28-16-6-2-10(8-13(16)19(21,22)23)12(9-11-3-7-17(26)24-11)15-5-4-14(20)18(27)25-15/h2,4-6,8-9,11H,3,7H2,1H3,(H,24,26)(H,25,27)/b12-9+/t11-/m1/s1.
What are the key properties of 3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one has a molecular weight of 428.86 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(E)-1-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 67398229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).