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

C22H21F3N2O2 — CID 53245888

IUPAC3-cyclopropyl-6-[(E)-1-[3-methyl-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCc1cc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)ccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O2/c1-12-10-14(4-7-18(12)22(23,24)25)17(11-15-5-9-20(28)26-15)19-8-6-16(13-2-3-13)21(29)27-19/h4,6-8,10-11,13,15H,2-3,5,9H2,1H3,(H,26,28)(H,27,29)/b17-11+/t15-/m1/s1
InChIKeyWZMHOWOZKZMCEW-QAEAHILHSA-N
MW402.42 g/mol
LogP4.29
Rot. Bonds4

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

3-cyclopropyl-6-[(E)-1-[3-methyl-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 53245888) 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-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-cyclopropyl-6-[(E)-1-[3-methyl-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
PubChem CID53245888
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name3-cyclopropyl-6-[(E)-1-[3-methyl-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCc1cc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)ccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O2/c1-12-10-14(4-7-18(12)22(23,24)25)17(11-15-5-9-20(28)26-15)19-8-6-16(13-2-3-13)21(29)27-19/h4,6-8,10-11,13,15H,2-3,5,9H2,1H3,(H,26,28)(H,27,29)/b17-11+/t15-/m1/s1
InChIKeyWZMHOWOZKZMCEW-QAEAHILHSA-N
XLogP4.29
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.29
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-[3-methyl-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-cyclopropyl-6-[(E)-1-[3-methyl-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 53245888) is 3-cyclopropyl-6-[(E)-1-[3-methyl-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-[3-methyl-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-cyclopropyl-6-[(E)-1-[3-methyl-4-(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)ccc1C(F)(F)F.
What is the InChIKey of 3-cyclopropyl-6-[(E)-1-[3-methyl-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The InChIKey is WZMHOWOZKZMCEW-QAEAHILHSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-12-10-14(4-7-18(12)22(23,24)25)17(11-15-5-9-20(28)26-15)19-8-6-16(13-2-3-13)21(29)27-19/h4,6-8,10-11,13,15H,2-3,5,9H2,1H3,(H,26,28)(H,27,29)/b17-11+/t15-/m1/s1.
What are the key properties of 3-cyclopropyl-6-[(E)-1-[3-methyl-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
3-cyclopropyl-6-[(E)-1-[3-methyl-4-(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-4-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 53245888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).