4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C40H41F3N6O5 — CID 168992448

IUPAC4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(OCCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C40H41F3N6O5/c41-40(42,43)34-24-30(6-3-28(34)25-44)47-16-13-27(14-17-47)26-4-8-31(9-5-26)54-22-2-1-15-46-18-20-48(21-19-46)29-7-10-32-33(23-29)39(53)49(38(32)52)35-11-12-36(50)45-37(35)51/h3-10,23-24,27,35H,1-2,11-22H2,(H,45,50,51)
InChIKeyDQEMJFSABASELK-UHFFFAOYSA-N
MW742.80 g/mol
LogP5.34
Rot. Bonds10

About 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 168992448) has the molecular formula C40H41F3N6O5 and a molecular weight of 742.80 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID168992448
Molecular FormulaC40H41F3N6O5
Molecular Weight742.80 g/mol
Exact Mass742.31
IUPAC Name4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(OCCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C40H41F3N6O5/c41-40(42,43)34-24-30(6-3-28(34)25-44)47-16-13-27(14-17-47)26-4-8-31(9-5-26)54-22-2-1-15-46-18-20-48(21-19-46)29-7-10-32-33(23-29)39(53)49(38(32)52)35-11-12-36(50)45-37(35)51/h3-10,23-24,27,35H,1-2,11-22H2,(H,45,50,51)
InChIKeyDQEMJFSABASELK-UHFFFAOYSA-N
XLogP5.34
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.80
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 168992448) is 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(c3ccc(OCCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DQEMJFSABASELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N6O5/c41-40(42,43)34-24-30(6-3-28(34)25-44)47-16-13-27(14-17-47)26-4-8-31(9-5-26)54-22-2-1-15-46-18-20-48(21-19-46)29-7-10-32-33(23-29)39(53)49(38(32)52)35-11-12-36(50)45-37(35)51/h3-10,23-24,27,35H,1-2,11-22H2,(H,45,50,51).
What are the key properties of 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 742.80 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168992448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).