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

C40H43F3N6O4 — CID 168992659

IUPAC4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(OCCCCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C40H43F3N6O4/c41-40(42,43)35-24-32(6-3-29(35)25-44)47-16-13-28(14-17-47)27-4-8-33(9-5-27)53-22-2-1-15-46-18-20-48(21-19-46)31-7-10-34-30(23-31)26-49(39(34)52)36-11-12-37(50)45-38(36)51/h3-10,23-24,28,36H,1-2,11-22,26H2,(H,45,50,51)
InChIKeyCUHQSAFKNPVULS-UHFFFAOYSA-N
MW728.82 g/mol
LogP5.70
Rot. Bonds10

About 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 168992659) has the molecular formula C40H43F3N6O4 and a molecular weight of 728.82 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID168992659
Molecular FormulaC40H43F3N6O4
Molecular Weight728.82 g/mol
Exact Mass728.33
IUPAC Name4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(OCCCCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C40H43F3N6O4/c41-40(42,43)35-24-32(6-3-29(35)25-44)47-16-13-28(14-17-47)27-4-8-33(9-5-27)53-22-2-1-15-46-18-20-48(21-19-46)31-7-10-34-30(23-31)26-49(39(34)52)36-11-12-37(50)45-38(36)51/h3-10,23-24,28,36H,1-2,11-22,26H2,(H,45,50,51)
InChIKeyCUHQSAFKNPVULS-UHFFFAOYSA-N
XLogP5.70
TPSA109.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.82
LogP ≤ 55.70
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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 168992659) is 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-oxo-3H-isoindol-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-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(c3ccc(OCCCCN4CCN(c5ccc6c(c5)CN(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-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CUHQSAFKNPVULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F3N6O4/c41-40(42,43)35-24-32(6-3-29(35)25-44)47-16-13-28(14-17-47)27-4-8-33(9-5-27)53-22-2-1-15-46-18-20-48(21-19-46)31-7-10-34-30(23-31)26-49(39(34)52)36-11-12-37(50)45-38(36)51/h3-10,23-24,28,36H,1-2,11-22,26H2,(H,45,50,51).
What are the key properties of 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-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-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 728.82 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168992659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).