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

C22H20F3NO2 — CID 53495116

IUPAC(3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESC=CC[C@]1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C22H20F3NO2/c1-2-12-21(15-16-8-10-18(11-9-16)22(23,24)25)13-14-26(20(21)28)19(27)17-6-4-3-5-7-17/h2-11H,1,12-15H2/t21-/m1/s1
InChIKeyRYZGSMXVQGZJCB-OAQYLSRUSA-N
MW387.40 g/mol
LogP4.88
Rot. Bonds5

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

(3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 53495116) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is (3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID53495116
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name(3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESC=CC[C@]1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C22H20F3NO2/c1-2-12-21(15-16-8-10-18(11-9-16)22(23,24)25)13-14-26(20(21)28)19(27)17-6-4-3-5-7-17/h2-11H,1,12-15H2/t21-/m1/s1
InChIKeyRYZGSMXVQGZJCB-OAQYLSRUSA-N
XLogP4.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 53495116) is (3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is C=CC[C@]1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is RYZGSMXVQGZJCB-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20F3NO2/c1-2-12-21(15-16-8-10-18(11-9-16)22(23,24)25)13-14-26(20(21)28)19(27)17-6-4-3-5-7-17/h2-11H,1,12-15H2/t21-/m1/s1.
What are the key properties of (3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
(3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 387.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzoyl-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 53495116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).