1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

C22H22F3NO — CID 18333358

IUPAC1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESC=CCC1(Cc2ccc(C(F)(F)F)cc2)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C22H22F3NO/c1-2-12-21(15-17-8-10-19(11-9-17)22(23,24)25)13-14-26(20(21)27)16-18-6-4-3-5-7-18/h2-11H,1,12-16H2
InChIKeySPRRXSXXISKRFF-UHFFFAOYSA-N
MW373.42 g/mol
LogP5.24
Rot. Bonds6

About 1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 18333358) has the molecular formula C22H22F3NO and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID18333358
Molecular FormulaC22H22F3NO
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESC=CCC1(Cc2ccc(C(F)(F)F)cc2)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C22H22F3NO/c1-2-12-21(15-17-8-10-19(11-9-17)22(23,24)25)13-14-26(20(21)27)16-18-6-4-3-5-7-18/h2-11H,1,12-16H2
InChIKeySPRRXSXXISKRFF-UHFFFAOYSA-N
XLogP5.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 18333358) is 1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is C=CCC1(Cc2ccc(C(F)(F)F)cc2)CCN(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is SPRRXSXXISKRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO/c1-2-12-21(15-17-8-10-19(11-9-17)22(23,24)25)13-14-26(20(21)27)16-18-6-4-3-5-7-18/h2-11H,1,12-16H2.
What are the key properties of 1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 373.42 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 18333358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).