2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

C43H45F3N8O5 — CID 163393769

IUPAC2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCn1cnc(-c2cc(C(=O)N3CCC(CCN4CCN(c5ccc6c(c5)C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)ccc2NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C43H45F3N8O5/c1-50-25-36(48-26-50)34-22-29(4-9-35(34)47-24-28-2-5-30(6-3-28)43(44,45)46)40(57)53-16-13-27(14-17-53)12-15-51-18-20-52(21-19-51)31-7-8-32-33(23-31)42(59)54(41(32)58)37-10-11-38(55)49-39(37)56/h2-9,22-23,25-27,37,47H,10-21,24H2,1H3,(H,49,55,56)/t37-/m0/s1
InChIKeyZYDPIGCCLPJVLW-QNGWXLTQSA-N
MW810.88 g/mol
LogP5.18
Rot. Bonds10

About 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 163393769) has the molecular formula C43H45F3N8O5 and a molecular weight of 810.88 g/mol. Its IUPAC name is 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID163393769
Molecular FormulaC43H45F3N8O5
Molecular Weight810.88 g/mol
Exact Mass810.35
IUPAC Name2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCn1cnc(-c2cc(C(=O)N3CCC(CCN4CCN(c5ccc6c(c5)C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)ccc2NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C43H45F3N8O5/c1-50-25-36(48-26-50)34-22-29(4-9-35(34)47-24-28-2-5-30(6-3-28)43(44,45)46)40(57)53-16-13-27(14-17-53)12-15-51-18-20-52(21-19-51)31-7-8-32-33(23-31)42(59)54(41(32)58)37-10-11-38(55)49-39(37)56/h2-9,22-23,25-27,37,47H,10-21,24H2,1H3,(H,49,55,56)/t37-/m0/s1
InChIKeyZYDPIGCCLPJVLW-QNGWXLTQSA-N
XLogP5.18
TPSA140.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.88
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione with MolForge

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Related Compounds

tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 154670046
tert-butyl N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]carbamate
CID 167462872
2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
CID 155583317
2-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
CID 155296893
4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]piperazin-1-yl]ethyl]piperidin-1-yl]benzamide
CID 155600116
2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione
CID 134414030
tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 165137216
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(piperidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 164865469
5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde
CID 175987001
5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]-1-methylpyrazole-3-carboxylic acid
CID 168882586
2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-methylacetamide
CID 175659721
4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid
CID 155296798

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (CID 163393769) is 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is Cn1cnc(-c2cc(C(=O)N3CCC(CCN4CCN(c5ccc6c(c5)C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)ccc2NCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is ZYDPIGCCLPJVLW-QNGWXLTQSA-N. The full InChI is InChI=1S/C43H45F3N8O5/c1-50-25-36(48-26-50)34-22-29(4-9-35(34)47-24-28-2-5-30(6-3-28)43(44,45)46)40(57)53-16-13-27(14-17-53)12-15-51-18-20-52(21-19-51)31-7-8-32-33(23-31)42(59)54(41(32)58)37-10-11-38(55)49-39(37)56/h2-9,22-23,25-27,37,47H,10-21,24H2,1H3,(H,49,55,56)/t37-/m0/s1.
What are the key properties of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?
2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 810.88 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[2-[1-[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 163393769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).