5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one

C24H26F3NO — CID 69247813

IUPAC5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one
SMILESO=C(C=Cc1ccc(C(F)(F)F)cc1)CCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H26F3NO/c25-24(26,27)22-9-6-19(7-10-22)8-11-23(29)14-17-28-15-12-21(13-16-28)18-20-4-2-1-3-5-20/h1-11,21H,12-18H2
InChIKeyXYURGSMSKMBYRM-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.63
Rot. Bonds7

About 5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one

5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one (PubChem CID 69247813) has the molecular formula C24H26F3NO and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one
PubChem CID69247813
Molecular FormulaC24H26F3NO
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one
SMILESO=C(C=Cc1ccc(C(F)(F)F)cc1)CCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H26F3NO/c25-24(26,27)22-9-6-19(7-10-22)8-11-23(29)14-17-28-15-12-21(13-16-28)18-20-4-2-1-3-5-20/h1-11,21H,12-18H2
InChIKeyXYURGSMSKMBYRM-UHFFFAOYSA-N
XLogP5.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-benzylpiperidin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one
CID 69246489
(E)-5-(4-benzylpiperidin-1-yl)-1-(4-methylphenyl)pent-1-en-3-one
CID 59803282
3-(4-benzylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109032580
(E)-5-[4-[(E)-3-oxo-5-phenylpent-4-enyl]piperazin-1-yl]-1-phenylpent-1-en-3-one;hydrochloride
CID 6518597
5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one
CID 69248140
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
3-(4-benzylpiperidin-1-yl)propanehydrazide
CID 63572694
3-(3-benzylpyrrolidin-1-yl)propanoic acid
CID 119138114
(E)-1-[4-[4-(4-benzylpiperidin-1-yl)butoxy]-2-hydroxyphenyl]-3-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]prop-2-en-1-one
CID 155536307
(E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid
CID 62343923

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one (CID 69247813) is 5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one is O=C(C=Cc1ccc(C(F)(F)F)cc1)CCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one?
The InChIKey is XYURGSMSKMBYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO/c25-24(26,27)22-9-6-19(7-10-22)8-11-23(29)14-17-28-15-12-21(13-16-28)18-20-4-2-1-3-5-20/h1-11,21H,12-18H2.
What are the key properties of 5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one?
5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one has a molecular weight of 401.47 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one is sourced from PubChem (CID 69247813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).