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

C22H21F3N2O2 — CID 58452327

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

3-cyclopropyl-6-[(E)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 58452327) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(E)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-cyclopropyl-6-[(E)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
• PubChem CID: 58452327
• Molecular Formula: C22H21F3N2O2
• Molecular Weight: 402.42 g/mol
• Exact Mass: 402.16
• IUPAC Name: 3-cyclopropyl-6-[(E)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
• SMILES: Cc1cc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H21F3N2O2/c1-12-8-14(10-15(9-12)22(23,24)25)18(11-16-4-7-20(28)26-16)19-6-5-17(13-2-3-13)21(29)27-19/h5-6,8-11,13,16H,2-4,7H2,1H3,(H,26,28)(H,27,29)/b18-11+/t16-/m1/s1
• InChIKey: SFVILBYOCFTPFS-YCPFAOKUSA-N
• XLogP: 4.29
• TPSA: 61.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.42
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(E)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?

The IUPAC name of 3-cyclopropyl-6-[(E)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 58452327) is 3-cyclopropyl-6-[(E)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

What is the SMILES notation for 3-cyclopropyl-6-[(E)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?

The canonical SMILES for 3-cyclopropyl-6-[(E)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is Cc1cc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-cyclopropyl-6-[(E)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?

The InChIKey is SFVILBYOCFTPFS-YCPFAOKUSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-12-8-14(10-15(9-12)22(23,24)25)18(11-16-4-7-20(28)26-16)19-6-5-17(13-2-3-13)21(29)27-19/h5-6,8-11,13,16H,2-4,7H2,1H3,(H,26,28)(H,27,29)/b18-11+/t16-/m1/s1.

What are the key properties of 3-cyclopropyl-6-[(E)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?

3-cyclopropyl-6-[(E)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one has a molecular weight of 402.42 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-6-[(E)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 58452327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).