3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile

C51H56ClFN8O5 — CID 163378090

IUPAC3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(Oc1ccc(C(C)(C)c2cc(Cl)cc(C#N)c2)cc1)c1ccnc(N2CCC(CN3CCC(C4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)n1
InChIInChI=1S/C51H56ClFN8O5/c1-31(66-39-6-4-36(5-7-39)51(2,3)37-24-33(29-54)25-38(52)26-37)43-10-17-55-50(56-43)60-20-11-32(12-21-60)30-58-18-13-34(14-19-58)35-15-22-59(23-16-35)45-28-41-40(27-42(45)53)48(64)61(49(41)65)44-8-9-46(62)57-47(44)63/h4-7,10,17,24-28,31-32,34-35,44H,8-9,11-16,18-23,30H2,1-3H3,(H,57,62,63)
InChIKeyZXUGONGDPXEEHE-UHFFFAOYSA-N
MW915.51 g/mol
LogP7.85
Rot. Bonds11

About 3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 163378090) has the molecular formula C51H56ClFN8O5 and a molecular weight of 915.51 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID163378090
Molecular FormulaC51H56ClFN8O5
Molecular Weight915.51 g/mol
Exact Mass914.40
IUPAC Name3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(Oc1ccc(C(C)(C)c2cc(Cl)cc(C#N)c2)cc1)c1ccnc(N2CCC(CN3CCC(C4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)n1
InChIInChI=1S/C51H56ClFN8O5/c1-31(66-39-6-4-36(5-7-39)51(2,3)37-24-33(29-54)25-38(52)26-37)43-10-17-55-50(56-43)60-20-11-32(12-21-60)30-58-18-13-34(14-19-58)35-15-22-59(23-16-35)45-28-41-40(27-42(45)53)48(64)61(49(41)65)44-8-9-46(62)57-47(44)63/h4-7,10,17,24-28,31-32,34-35,44H,8-9,11-16,18-23,30H2,1-3H3,(H,57,62,63)
InChIKeyZXUGONGDPXEEHE-UHFFFAOYSA-N
XLogP7.85
TPSA152.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.51
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile (CID 163378090) is 3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile is CC(Oc1ccc(C(C)(C)c2cc(Cl)cc(C#N)c2)cc1)c1ccnc(N2CCC(CN3CCC(C4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)n1.
What is the InChIKey of 3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is ZXUGONGDPXEEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56ClFN8O5/c1-31(66-39-6-4-36(5-7-39)51(2,3)37-24-33(29-54)25-38(52)26-37)43-10-17-55-50(56-43)60-20-11-32(12-21-60)30-58-18-13-34(14-19-58)35-15-22-59(23-16-35)45-28-41-40(27-42(45)53)48(64)61(49(41)65)44-8-9-46(62)57-47(44)63/h4-7,10,17,24-28,31-32,34-35,44H,8-9,11-16,18-23,30H2,1-3H3,(H,57,62,63).
What are the key properties of 3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 915.51 g/mol, XLogP of 7.85, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[4-[1-[2-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]ethoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 163378090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).