2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde

C23H27FN2O2 — CID 88553104

IUPAC2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde
SMILESCN(Cc1ccccc1C=O)CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN2O2/c1-25(15-20-4-2-3-5-21(20)17-27)14-18-10-12-26(13-11-18)16-23(28)19-6-8-22(24)9-7-19/h2-9,17-18H,10-16H2,1H3
InChIKeyWQIPYXUXMNOPAO-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.66
Rot. Bonds8

About 2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde

2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde (PubChem CID 88553104) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde.

Molecular Properties

Compound Name2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde
PubChem CID88553104
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde
SMILESCN(Cc1ccccc1C=O)CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN2O2/c1-25(15-20-4-2-3-5-21(20)17-27)14-18-10-12-26(13-11-18)16-23(28)19-6-8-22(24)9-7-19/h2-9,17-18H,10-16H2,1H3
InChIKeyWQIPYXUXMNOPAO-UHFFFAOYSA-N
XLogP3.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
1-Benzyl-4-(4-oxo-4-phenylbutyl)piperidine Hydrochloride
CID 14553361
N-methyl-N-(2-{1-[(2-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553615
[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-phenyl-methanone
CID 1437062
[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-(4-fluoro-phenyl)-methanone
CID 1437837
(2,6-Difluoro-phenyl)-[4-(4-fluoro-benzoyl)-piperidin-1-yl]-methanone
CID 1438295
6-[2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 9930475
4-(3,4-dihydroisoquinolin-2(1H)-yl)-1-(4-fluorophenyl)butan-1-one
CID 27620
N-(2-phenylethyl)-4-(4-fluorobenzoyl)piperidine
CID 10470715
(1-Benzyl-piperidin-4-yl)-(4-fluoro-phenyl)-methanone
CID 11779386
1-(4-Fluoro-phenyl)-4-(4-phenyl-piperidin-1-yl)-butan-1-one
CID 13869644
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one
CID 43229249

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde?
The IUPAC name of 2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde (CID 88553104) is 2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde.
What is the SMILES notation for 2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde?
The canonical SMILES for 2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde is CN(Cc1ccccc1C=O)CC1CCN(CC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde?
The InChIKey is WQIPYXUXMNOPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-25(15-20-4-2-3-5-21(20)17-27)14-18-10-12-26(13-11-18)16-23(28)19-6-8-22(24)9-7-19/h2-9,17-18H,10-16H2,1H3.
What are the key properties of 2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde?
2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde has a molecular weight of 382.48 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde is sourced from PubChem (CID 88553104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).