2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde

C23H21F3N2O4 — CID 174665320

IUPAC2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde
SMILESO=CC(=O)C1CCC(N2Cc3c(OCc4ccc(C(F)(F)F)cc4)cccc3C2=O)CN1
InChIInChI=1S/C23H21F3N2O4/c24-23(25,26)15-6-4-14(5-7-15)13-32-21-3-1-2-17-18(21)11-28(22(17)31)16-8-9-19(27-10-16)20(30)12-29/h1-7,12,16,19,27H,8-11,13H2
InChIKeyPGPZALQSTFJPPN-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.13
Rot. Bonds6

About 2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde

2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde (PubChem CID 174665320) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde
PubChem CID174665320
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde
SMILESO=CC(=O)C1CCC(N2Cc3c(OCc4ccc(C(F)(F)F)cc4)cccc3C2=O)CN1
InChIInChI=1S/C23H21F3N2O4/c24-23(25,26)15-6-4-14(5-7-15)13-32-21-3-1-2-17-18(21)11-28(22(17)31)16-8-9-19(27-10-16)20(30)12-29/h1-7,12,16,19,27H,8-11,13H2
InChIKeyPGPZALQSTFJPPN-UHFFFAOYSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde
CID 175275807
4-[(4-chlorophenyl)methoxy]-2-piperidin-3-yl-3H-isoindol-1-one
CID 154000705
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170120490
(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334664
[4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid
CID 175025203
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
CID 155007600
3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67335013
formic acid;3-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334974
3-[7-[(4-methylsulfonylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354517
2-piperidin-3-yl-4-(pyridin-2-ylmethoxy)-3H-isoindol-1-one
CID 123315267

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde?
The IUPAC name of 2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde (CID 174665320) is 2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde.
What is the SMILES notation for 2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde?
The canonical SMILES for 2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde is O=CC(=O)C1CCC(N2Cc3c(OCc4ccc(C(F)(F)F)cc4)cccc3C2=O)CN1.
What is the InChIKey of 2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde?
The InChIKey is PGPZALQSTFJPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c24-23(25,26)15-6-4-14(5-7-15)13-32-21-3-1-2-17-18(21)11-28(22(17)31)16-8-9-19(27-10-16)20(30)12-29/h1-7,12,16,19,27H,8-11,13H2.
What are the key properties of 2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde?
2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde has a molecular weight of 446.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde is sourced from PubChem (CID 174665320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).