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

C23H24F2N2O2 — CID 174456380

IUPAC5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccc(F)cc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24F2N2O2/c24-19-3-1-17(2-4-19)23(29)14-26-9-7-16(8-10-26)12-27-13-18-11-20(25)5-6-21(18)22(27)15-28/h1-6,11,15-16,22H,7-10,12-14H2
InChIKeyGQBWDCWEXQSQAW-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.62
Rot. Bonds6

About 5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174456380) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174456380
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccc(F)cc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24F2N2O2/c24-19-3-1-17(2-4-19)23(29)14-26-9-7-16(8-10-26)12-27-13-18-11-20(25)5-6-21(18)22(27)15-28/h1-6,11,15-16,22H,7-10,12-14H2
InChIKeyGQBWDCWEXQSQAW-UHFFFAOYSA-N
XLogP3.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174456380) is 5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2ccc(F)cc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is GQBWDCWEXQSQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c24-19-3-1-17(2-4-19)23(29)14-26-9-7-16(8-10-26)12-27-13-18-11-20(25)5-6-21(18)22(27)15-28/h1-6,11,15-16,22H,7-10,12-14H2.
What are the key properties of 5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 398.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174456380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).