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

C22H21F3N2O3 — CID 53246012

IUPAC3-cyclopropyl-6-[(E)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCOc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O3/c1-30-19-8-4-13(10-17(19)22(23,24)25)16(11-14-5-9-20(28)26-14)18-7-6-15(12-2-3-12)21(29)27-18/h4,6-8,10-12,14H,2-3,5,9H2,1H3,(H,26,28)(H,27,29)/b16-11+/t14-/m1/s1
InChIKeyXSMREOZADNPCJW-DSQDWWTGSA-N
MW418.42 g/mol
LogP3.99
Rot. Bonds5

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

3-cyclopropyl-6-[(E)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 53246012) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(E)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-cyclopropyl-6-[(E)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
PubChem CID53246012
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name3-cyclopropyl-6-[(E)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCOc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O3/c1-30-19-8-4-13(10-17(19)22(23,24)25)16(11-14-5-9-20(28)26-14)18-7-6-15(12-2-3-12)21(29)27-18/h4,6-8,10-12,14H,2-3,5,9H2,1H3,(H,26,28)(H,27,29)/b16-11+/t14-/m1/s1
InChIKeyXSMREOZADNPCJW-DSQDWWTGSA-N
XLogP3.99
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(E)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-cyclopropyl-6-[(E)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 53246012) is 3-cyclopropyl-6-[(E)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-cyclopropyl-6-[(E)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-cyclopropyl-6-[(E)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is COc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)cc1C(F)(F)F.
What is the InChIKey of 3-cyclopropyl-6-[(E)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The InChIKey is XSMREOZADNPCJW-DSQDWWTGSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-30-19-8-4-13(10-17(19)22(23,24)25)16(11-14-5-9-20(28)26-14)18-7-6-15(12-2-3-12)21(29)27-18/h4,6-8,10-12,14H,2-3,5,9H2,1H3,(H,26,28)(H,27,29)/b16-11+/t14-/m1/s1.
What are the key properties of 3-cyclopropyl-6-[(E)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
3-cyclopropyl-6-[(E)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one has a molecular weight of 418.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[(E)-1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 53246012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).