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

C21H18ClF3N2O2 — CID 67400078

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

6-[(E)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one (PubChem CID 67400078) has the molecular formula C21H18ClF3N2O2 and a molecular weight of 422.83 g/mol. Its IUPAC name is 6-[(E)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[(E)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
• PubChem CID: 67400078
• Molecular Formula: C21H18ClF3N2O2
• Molecular Weight: 422.83 g/mol
• Exact Mass: 422.10
• IUPAC Name: 6-[(E)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
• SMILES: O=C1CC[C@H](/C=C(\c2ccc(Cl)c(C(F)(F)F)c2)c2ccc(C3CC3)c(=O)[nH]2)N1
• InChI: InChI=1S/C21H18ClF3N2O2/c22-17-6-3-12(9-16(17)21(23,24)25)15(10-13-4-8-19(28)26-13)18-7-5-14(11-1-2-11)20(29)27-18/h3,5-7,9-11,13H,1-2,4,8H2,(H,26,28)(H,27,29)/b15-10+/t13-/m1/s1
• InChIKey: SVRQRCRVSFXNLT-QQFZQELXSA-N
• XLogP: 4.63
• 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	422.83
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?

The IUPAC name of 6-[(E)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one (CID 67400078) is 6-[(E)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one.

What is the SMILES notation for 6-[(E)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?

The canonical SMILES for 6-[(E)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one is O=C1CC[C@H](/C=C(\c2ccc(Cl)c(C(F)(F)F)c2)c2ccc(C3CC3)c(=O)[nH]2)N1.

What is the InChIKey of 6-[(E)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?

The InChIKey is SVRQRCRVSFXNLT-QQFZQELXSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2/c22-17-6-3-12(9-16(17)21(23,24)25)15(10-13-4-8-19(28)26-13)18-7-5-14(11-1-2-11)20(29)27-18/h3,5-7,9-11,13H,1-2,4,8H2,(H,26,28)(H,27,29)/b15-10+/t13-/m1/s1.

What are the key properties of 6-[(E)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?

6-[(E)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one has a molecular weight of 422.83 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one is sourced from PubChem (CID 67400078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).