4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide

C69H69F2N9O10 — CID 165017521

IUPAC4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCN(Cc3ccc(CCc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)c(F)c3)CC2)cn1.NC(=O)c1ccc(N2CCN(Cc3ccc(CCc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3F)CC2)cc1
InChIInChI=1S/C35H36FN5O5.C34H33FN4O5/c1-38(2)34(45)29-12-10-25(20-37-29)40-16-14-39(15-17-40)21-22-6-7-23(28(36)18-22)8-9-24-4-3-5-27-32(24)35(46)41(33(27)44)30-13-11-26(42)19-31(30)43;35-28-18-21(5-7-24(28)20-37-14-16-38(17-15-37)25-10-8-23(9-11-25)32(36)42)4-6-22-2-1-3-27-31(22)34(44)39(33(27)43)29-13-12-26(40)19-30(29)41/h3-7,10,12,18,20,30H,8-9,11,13-17,19,21H2,1-2H3;1-3,5,7-11,18,29H,4,6,12-17,19-20H2,(H2,36,42)
InChIKeyKQRKUNKZQTXNJL-UHFFFAOYSA-N
MW1222.36 g/mol
LogP6.64
Rot. Bonds16

About 4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide

4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 165017521) has the molecular formula C69H69F2N9O10 and a molecular weight of 1222.36 g/mol. Its IUPAC name is 4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID165017521
Molecular FormulaC69H69F2N9O10
Molecular Weight1222.36 g/mol
Exact Mass1221.51
IUPAC Name4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCN(Cc3ccc(CCc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)c(F)c3)CC2)cn1.NC(=O)c1ccc(N2CCN(Cc3ccc(CCc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3F)CC2)cc1
InChIInChI=1S/C35H36FN5O5.C34H33FN4O5/c1-38(2)34(45)29-12-10-25(20-37-29)40-16-14-39(15-17-40)21-22-6-7-23(28(36)18-22)8-9-24-4-3-5-27-32(24)35(46)41(33(27)44)30-13-11-26(42)19-31(30)43;35-28-18-21(5-7-24(28)20-37-14-16-38(17-15-37)25-10-8-23(9-11-25)32(36)42)4-6-22-2-1-3-27-31(22)34(44)39(33(27)43)29-13-12-26(40)19-30(29)41/h3-7,10,12,18,20,30H,8-9,11,13-17,19,21H2,1-2H3;1-3,5,7-11,18,29H,4,6,12-17,19-20H2,(H2,36,42)
InChIKeyKQRKUNKZQTXNJL-UHFFFAOYSA-N
XLogP6.64
TPSA232.29 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.36
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide with MolForge

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Related Compounds

2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
CID 161120785
6-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 160720905
2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
CID 158906408
4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 146195570
2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione
CID 161039594
3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
CID 58307221
4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 165091846
4-[[4-[[4-(6-acetyl-3-pyridinyl)piperazin-1-yl]methyl]-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 165046565
4-[[4-(6-amino-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168871205
2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione
CID 157384519
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 58307284
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide
CID 58307246

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide (CID 165017521) is 4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide is CN(C)C(=O)c1ccc(N2CCN(Cc3ccc(CCc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)c(F)c3)CC2)cn1.NC(=O)c1ccc(N2CCN(Cc3ccc(CCc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3F)CC2)cc1.
What is the InChIKey of 4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is KQRKUNKZQTXNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O5.C34H33FN4O5/c1-38(2)34(45)29-12-10-25(20-37-29)40-16-14-39(15-17-40)21-22-6-7-23(28(36)18-22)8-9-24-4-3-5-27-32(24)35(46)41(33(27)44)30-13-11-26(42)19-31(30)43;35-28-18-21(5-7-24(28)20-37-14-16-38(17-15-37)25-10-8-23(9-11-25)32(36)42)4-6-22-2-1-3-27-31(22)34(44)39(33(27)43)29-13-12-26(40)19-30(29)41/h3-7,10,12,18,20,30H,8-9,11,13-17,19,21H2,1-2H3;1-3,5,7-11,18,29H,4,6,12-17,19-20H2,(H2,36,42).
What are the key properties of 4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide?
4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 1222.36 g/mol, XLogP of 6.64, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 165017521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).