1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C25H21F3N4O4 — CID 162723727

IUPAC1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(CN2C(=O)CCC(N3Cc4cc(-c5cc(C(F)(F)F)[nH]n5)ccc4C3=O)C2=O)cc1
InChIInChI=1S/C25H21F3N4O4/c1-36-17-5-2-14(3-6-17)12-32-22(33)9-8-20(24(32)35)31-13-16-10-15(4-7-18(16)23(31)34)19-11-21(30-29-19)25(26,27)28/h2-7,10-11,20H,8-9,12-13H2,1H3,(H,29,30)
InChIKeyBPHJJEYVNNTGAC-UHFFFAOYSA-N
MW498.46 g/mol
LogP3.78
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162723727) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID162723727
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(CN2C(=O)CCC(N3Cc4cc(-c5cc(C(F)(F)F)[nH]n5)ccc4C3=O)C2=O)cc1
InChIInChI=1S/C25H21F3N4O4/c1-36-17-5-2-14(3-6-17)12-32-22(33)9-8-20(24(32)35)31-13-16-10-15(4-7-18(16)23(31)34)19-11-21(30-29-19)25(26,27)28/h2-7,10-11,20H,8-9,12-13H2,1H3,(H,29,30)
InChIKeyBPHJJEYVNNTGAC-UHFFFAOYSA-N
XLogP3.78
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-fluoro-4-[[2-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylic acid
CID 174211140
1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170940674
2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one
CID 155909232
3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723762
3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
3-[6-[(3R,4S)-4-methyloxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 153312981
3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 168960538
3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241040
3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167764254
1-(hydroxymethyl)-3-[6-[(3R,5R)-5-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154122
[2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate
CID 170162075
[3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate
CID 164846631

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162723727) is 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc(CN2C(=O)CCC(N3Cc4cc(-c5cc(C(F)(F)F)[nH]n5)ccc4C3=O)C2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BPHJJEYVNNTGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-36-17-5-2-14(3-6-17)12-32-22(33)9-8-20(24(32)35)31-13-16-10-15(4-7-18(16)23(31)34)19-11-21(30-29-19)25(26,27)28/h2-7,10-11,20H,8-9,12-13H2,1H3,(H,29,30).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 498.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162723727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).