4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C43H48F3N7O4 — CID 170064889

IUPAC4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(N2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C(F)(F)F)c6)CC5)cc4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C43H48F3N7O4/c1-57-38-24-35(22-32-27-53(42(56)40(32)38)37-8-9-39(54)48-41(37)55)52-20-18-49(19-21-52)26-28-10-14-50(15-11-28)33-5-2-29(3-6-33)30-12-16-51(17-13-30)34-7-4-31(25-47)36(23-34)43(44,45)46/h2-7,22-24,28,30,37H,8-21,26-27H2,1H3,(H,48,54,55)
InChIKeyFLBHHDGUOVAFMU-UHFFFAOYSA-N
MW783.90 g/mol
LogP5.77
Rot. Bonds8

About 4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 170064889) has the molecular formula C43H48F3N7O4 and a molecular weight of 783.90 g/mol. Its IUPAC name is 4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID170064889
Molecular FormulaC43H48F3N7O4
Molecular Weight783.90 g/mol
Exact Mass783.37
IUPAC Name4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(N2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C(F)(F)F)c6)CC5)cc4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C43H48F3N7O4/c1-57-38-24-35(22-32-27-53(42(56)40(32)38)37-8-9-39(54)48-41(37)55)52-20-18-49(19-21-52)26-28-10-14-50(15-11-28)33-5-2-29(3-6-33)30-12-16-51(17-13-30)34-7-4-31(25-47)36(23-34)43(44,45)46/h2-7,22-24,28,30,37H,8-21,26-27H2,1H3,(H,48,54,55)
InChIKeyFLBHHDGUOVAFMU-UHFFFAOYSA-N
XLogP5.77
TPSA112.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.90
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile
CID 168992572
4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992407
4-[4-[4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992779
4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992554
4-[(4R)-4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]-3,3-dimethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992566
2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile
CID 168992527
3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165137919
3-[6-[3-[4-(4-bromophenyl)piperazin-1-yl]azetidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162741747
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[[(3S)-1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
CID 162681724
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-[4-[[4-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-4-carboxamide
CID 162681822
(3S)-3-[6-[4-[[1-[4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155172407
(3S)-3-[6-[4-[[1-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155196669

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 170064889) is 4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is COc1cc(N2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C(F)(F)F)c6)CC5)cc4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FLBHHDGUOVAFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F3N7O4/c1-57-38-24-35(22-32-27-53(42(56)40(32)38)37-8-9-39(54)48-41(37)55)52-20-18-49(19-21-52)26-28-10-14-50(15-11-28)33-5-2-29(3-6-33)30-12-16-51(17-13-30)34-7-4-31(25-47)36(23-34)43(44,45)46/h2-7,22-24,28,30,37H,8-21,26-27H2,1H3,(H,48,54,55).
What are the key properties of 4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 783.90 g/mol, XLogP of 5.77, 8 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)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170064889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).