3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile

C50H54ClFN8O5 — CID 163378299

IUPAC3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCC(CN4CCC(C5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C50H54ClFN8O5/c1-50(2,36-23-32(28-53)24-37(51)25-36)35-3-5-39(6-4-35)65-30-38-9-16-54-49(55-38)59-19-10-31(11-20-59)29-57-17-12-33(13-18-57)34-14-21-58(22-15-34)44-27-41-40(26-42(44)52)47(63)60(48(41)64)43-7-8-45(61)56-46(43)62/h3-6,9,16,23-27,31,33-34,43H,7-8,10-15,17-22,29-30H2,1-2H3,(H,56,61,62)
InChIKeyOVRKXSSHWOARKW-UHFFFAOYSA-N
MW901.48 g/mol
LogP7.29
Rot. Bonds11

About 3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 163378299) has the molecular formula C50H54ClFN8O5 and a molecular weight of 901.48 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID163378299
Molecular FormulaC50H54ClFN8O5
Molecular Weight901.48 g/mol
Exact Mass900.39
IUPAC Name3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCC(CN4CCC(C5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C50H54ClFN8O5/c1-50(2,36-23-32(28-53)24-37(51)25-36)35-3-5-39(6-4-35)65-30-38-9-16-54-49(55-38)59-19-10-31(11-20-59)29-57-17-12-33(13-18-57)34-14-21-58(22-15-34)44-27-41-40(26-42(44)52)47(63)60(48(41)64)43-7-8-45(61)56-46(43)62/h3-6,9,16,23-27,31,33-34,43H,7-8,10-15,17-22,29-30H2,1-2H3,(H,56,61,62)
InChIKeyOVRKXSSHWOARKW-UHFFFAOYSA-N
XLogP7.29
TPSA152.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.48
LogP ≤ 57.29
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-[[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]methoxy]phenyl]propan-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile (CID 163378299) is 3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3CCC(CN4CCC(C5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is OVRKXSSHWOARKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54ClFN8O5/c1-50(2,36-23-32(28-53)24-37(51)25-36)35-3-5-39(6-4-35)65-30-38-9-16-54-49(55-38)59-19-10-31(11-20-59)29-57-17-12-33(13-18-57)34-14-21-58(22-15-34)44-27-41-40(26-42(44)52)47(63)60(48(41)64)43-7-8-45(61)56-46(43)62/h3-6,9,16,23-27,31,33-34,43H,7-8,10-15,17-22,29-30H2,1-2H3,(H,56,61,62).
What are the key properties of 3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-5-[2-[4-[[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]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 901.48 g/mol, XLogP of 7.29, 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-[[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]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 163378299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).