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

C21H18F4N2O2 — CID 53245892

IUPAC3-cyclopropyl-6-[(E)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESO=C1CC[C@H](/C=C(/c2ccc(C3CC3)c(=O)[nH]2)c2ccc(C(F)(F)F)cc2F)N1
InChIInChI=1S/C21H18F4N2O2/c22-17-9-12(21(23,24)25)3-5-15(17)16(10-13-4-8-19(28)26-13)18-7-6-14(11-1-2-11)20(29)27-18/h3,5-7,9-11,13H,1-2,4,8H2,(H,26,28)(H,27,29)/b16-10+/t13-/m1/s1
InChIKeyMZSCMHAYIXCUQH-BVTUPMQUSA-N
MW406.38 g/mol
LogP4.12
Rot. Bonds4

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

3-cyclopropyl-6-[(E)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 53245892) has the molecular formula C21H18F4N2O2 and a molecular weight of 406.38 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(E)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-cyclopropyl-6-[(E)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
PubChem CID53245892
Molecular FormulaC21H18F4N2O2
Molecular Weight406.38 g/mol
Exact Mass406.13
IUPAC Name3-cyclopropyl-6-[(E)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESO=C1CC[C@H](/C=C(/c2ccc(C3CC3)c(=O)[nH]2)c2ccc(C(F)(F)F)cc2F)N1
InChIInChI=1S/C21H18F4N2O2/c22-17-9-12(21(23,24)25)3-5-15(17)16(10-13-4-8-19(28)26-13)18-7-6-14(11-1-2-11)20(29)27-18/h3,5-7,9-11,13H,1-2,4,8H2,(H,26,28)(H,27,29)/b16-10+/t13-/m1/s1
InChIKeyMZSCMHAYIXCUQH-BVTUPMQUSA-N
XLogP4.12
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(E)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-cyclopropyl-6-[(E)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 53245892) is 3-cyclopropyl-6-[(E)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-cyclopropyl-6-[(E)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-cyclopropyl-6-[(E)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is O=C1CC[C@H](/C=C(/c2ccc(C3CC3)c(=O)[nH]2)c2ccc(C(F)(F)F)cc2F)N1.
What is the InChIKey of 3-cyclopropyl-6-[(E)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The InChIKey is MZSCMHAYIXCUQH-BVTUPMQUSA-N. The full InChI is InChI=1S/C21H18F4N2O2/c22-17-9-12(21(23,24)25)3-5-15(17)16(10-13-4-8-19(28)26-13)18-7-6-14(11-1-2-11)20(29)27-18/h3,5-7,9-11,13H,1-2,4,8H2,(H,26,28)(H,27,29)/b16-10+/t13-/m1/s1.
What are the key properties of 3-cyclopropyl-6-[(E)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
3-cyclopropyl-6-[(E)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one has a molecular weight of 406.38 g/mol, XLogP of 4.12, 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-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 53245892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).