2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

C25H29FN2O2 — CID 174456400

IUPAC2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2CN1CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H29FN2O2/c26-22-9-7-20(8-10-22)25(30)6-3-13-27-14-11-19(12-15-27)16-28-17-21-4-1-2-5-23(21)24(28)18-29/h1-2,4-5,7-10,18-19,24H,3,6,11-17H2
InChIKeyFRMNMFMPBQTWCS-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.26
Rot. Bonds8

About 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174456400) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174456400
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2CN1CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H29FN2O2/c26-22-9-7-20(8-10-22)25(30)6-3-13-27-14-11-19(12-15-27)16-28-17-21-4-1-2-5-23(21)24(28)18-29/h1-2,4-5,7-10,18-19,24H,3,6,11-17H2
InChIKeyFRMNMFMPBQTWCS-UHFFFAOYSA-N
XLogP4.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.26
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]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442393
5-chloro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456431
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442326
2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde
CID 174456576
2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456471
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456514
N-(4-fluorophenyl)-3-[4-[(1-hydroxy-1,3-dihydroisoindol-2-yl)methyl]piperidin-1-yl]propanamide;hydrochloride
CID 174442389
4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 11058213
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 10316831

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174456400) is 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2ccccc2CN1CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is FRMNMFMPBQTWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O2/c26-22-9-7-20(8-10-22)25(30)6-3-13-27-14-11-19(12-15-27)16-28-17-21-4-1-2-5-23(21)24(28)18-29/h1-2,4-5,7-10,18-19,24H,3,6,11-17H2.
What are the key properties of 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 408.52 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174456400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).