4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C39H41F3N6O4 — CID 168992552

IUPAC4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(OCCCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C39H41F3N6O4/c40-39(41,42)34-23-31(5-2-28(34)24-43)46-15-12-27(13-16-46)26-3-7-32(8-4-26)52-21-1-14-45-17-19-47(20-18-45)30-6-9-33-29(22-30)25-48(38(33)51)35-10-11-36(49)44-37(35)50/h2-9,22-23,27,35H,1,10-21,25H2,(H,44,49,50)
InChIKeyHJLNFVSSNIFDNV-UHFFFAOYSA-N
MW714.79 g/mol
LogP5.31
Rot. Bonds9

About 4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 168992552) has the molecular formula C39H41F3N6O4 and a molecular weight of 714.79 g/mol. Its IUPAC name is 4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID168992552
Molecular FormulaC39H41F3N6O4
Molecular Weight714.79 g/mol
Exact Mass714.31
IUPAC Name4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(OCCCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C39H41F3N6O4/c40-39(41,42)34-23-31(5-2-28(34)24-43)46-15-12-27(13-16-46)26-3-7-32(8-4-26)52-21-1-14-45-17-19-47(20-18-45)30-6-9-33-29(22-30)25-48(38(33)51)35-10-11-36(49)44-37(35)50/h2-9,22-23,27,35H,1,10-21,25H2,(H,44,49,50)
InChIKeyHJLNFVSSNIFDNV-UHFFFAOYSA-N
XLogP5.31
TPSA109.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.79
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 168992552) is 4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(c3ccc(OCCCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HJLNFVSSNIFDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3N6O4/c40-39(41,42)34-23-31(5-2-28(34)24-43)46-15-12-27(13-16-46)26-3-7-32(8-4-26)52-21-1-14-45-17-19-47(20-18-45)30-6-9-33-29(22-30)25-48(38(33)51)35-10-11-36(49)44-37(35)50/h2-9,22-23,27,35H,1,10-21,25H2,(H,44,49,50).
What are the key properties of 4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 714.79 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168992552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).