4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide

C41H40F3N7O6 — CID 170513860

IUPAC4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide
SMILES[C-]#[N+]c1ncc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C41H40F3N7O6/c1-45-36-33(41(42,43)44)18-30(19-46-36)57-29-8-4-27(5-9-29)47-37(53)24-2-6-28(7-3-24)50-14-12-23(13-15-50)20-49-21-25-16-31-32(17-26(25)22-49)40(56)51(39(31)55)34-10-11-35(52)48-38(34)54/h2-3,6-7,16-19,23,27,29,34H,4-5,8-15,20-22H2,(H,47,53)(H,48,52,54)
InChIKeyODYHXXQQWGBOKG-UHFFFAOYSA-N
MW783.81 g/mol
LogP5.40
Rot. Bonds8

About 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide

4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide (PubChem CID 170513860) has the molecular formula C41H40F3N7O6 and a molecular weight of 783.81 g/mol. Its IUPAC name is 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide
PubChem CID170513860
Molecular FormulaC41H40F3N7O6
Molecular Weight783.81 g/mol
Exact Mass783.30
IUPAC Name4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide
SMILES[C-]#[N+]c1ncc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C41H40F3N7O6/c1-45-36-33(41(42,43)44)18-30(19-46-36)57-29-8-4-27(5-9-29)47-37(53)24-2-6-28(7-3-24)50-14-12-23(13-15-50)20-49-21-25-16-31-32(17-26(25)22-49)40(56)51(39(31)55)34-10-11-35(52)48-38(34)54/h2-3,6-7,16-19,23,27,29,34H,4-5,8-15,20-22H2,(H,47,53)(H,48,52,54)
InChIKeyODYHXXQQWGBOKG-UHFFFAOYSA-N
XLogP5.40
TPSA145.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.81
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide with MolForge

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Related Compounds

(3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 163222701
N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
CID 162439016
1-[(2R,6S)-4-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one
CID 58608414
1-[(2R,6S)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazin-1-yl]hexan-1-one
CID 58608418
2-[5-[[4-[4-[3-[2-(4-Fluorophenoxy)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione
CID 58863207
[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]pyridin-3-yl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 58885824
[4-[6-Amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 70356090
N-((2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-5-yl)methyl)-2,2-difluoro-2-(5-isopropoxy pyridin-2-yl)acetamide
CID 118647065
N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 140860677
[4-[6-Amino-5-[1-[2-(1,1-difluoroprop-2-enyl)-3-ethenylphenyl]ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 142938003
(6-Amino-3-pyridinyl) 2-[4-[2-[4-[5-[(6-amino-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 158642867
5-[4-[6-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxy-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 162438554

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide?
The IUPAC name of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide (CID 170513860) is 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide.
What is the SMILES notation for 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide?
The canonical SMILES for 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide is [C-]#[N+]c1ncc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide?
The InChIKey is ODYHXXQQWGBOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F3N7O6/c1-45-36-33(41(42,43)44)18-30(19-46-36)57-29-8-4-27(5-9-29)47-37(53)24-2-6-28(7-3-24)50-14-12-23(13-15-50)20-49-21-25-16-31-32(17-26(25)22-49)40(56)51(39(31)55)34-10-11-35(52)48-38(34)54/h2-3,6-7,16-19,23,27,29,34H,4-5,8-15,20-22H2,(H,47,53)(H,48,52,54).
What are the key properties of 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide?
4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide has a molecular weight of 783.81 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-N-[4-[[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]benzamide is sourced from PubChem (CID 170513860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).