2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde

C23H24F3N3O3 — CID 174837040

IUPAC2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1Cc1ccc(OCC(F)(F)F)nc1N1CCCCC1
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)15-32-20-9-8-17(22(27-20)28-10-4-1-5-11-28)13-29-12-16-6-2-3-7-18(16)21(29)19(31)14-30/h2-3,6-9,14,21H,1,4-5,10-13,15H2
InChIKeyZZMMOZQIVZOMEL-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.84
Rot. Bonds7

About 2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde

2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde (PubChem CID 174837040) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde
PubChem CID174837040
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1Cc1ccc(OCC(F)(F)F)nc1N1CCCCC1
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)15-32-20-9-8-17(22(27-20)28-10-4-1-5-11-28)13-29-12-16-6-2-3-7-18(16)21(29)19(31)14-30/h2-3,6-9,14,21H,1,4-5,10-13,15H2
InChIKeyZZMMOZQIVZOMEL-UHFFFAOYSA-N
XLogP3.84
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde?
The IUPAC name of 2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde (CID 174837040) is 2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde.
What is the SMILES notation for 2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde?
The canonical SMILES for 2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde is O=CC(=O)C1c2ccccc2CN1Cc1ccc(OCC(F)(F)F)nc1N1CCCCC1.
What is the InChIKey of 2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde?
The InChIKey is ZZMMOZQIVZOMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c24-23(25,26)15-32-20-9-8-17(22(27-20)28-10-4-1-5-11-28)13-29-12-16-6-2-3-7-18(16)21(29)19(31)14-30/h2-3,6-9,14,21H,1,4-5,10-13,15H2.
What are the key properties of 2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde?
2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde has a molecular weight of 447.46 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde is sourced from PubChem (CID 174837040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).