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

C42H47F3N6O4 — CID 168992566

IUPAC4-[(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
SMILESCC1(C)CN(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@@H]1c1ccc(OCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C42H47F3N6O4/c1-41(2)27-50(32-8-5-29(25-46)36(24-32)42(43,44)45)17-15-35(41)28-6-10-33(11-7-28)55-22-4-3-16-48-18-20-49(21-19-48)31-9-12-34-30(23-31)26-51(40(34)54)37-13-14-38(52)47-39(37)53/h5-12,23-24,35,37H,3-4,13-22,26-27H2,1-2H3,(H,47,52,53)/t35-,37?/m1/s1
InChIKeySFGJARAHPLWPDM-BNWGQQNKSA-N
MW756.87 g/mol
LogP6.34
Rot. Bonds10

About 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

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 (PubChem CID 168992566) has the molecular formula C42H47F3N6O4 and a molecular weight of 756.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID168992566
Molecular FormulaC42H47F3N6O4
Molecular Weight756.87 g/mol
Exact Mass756.36
IUPAC Name4-[(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
SMILESCC1(C)CN(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@@H]1c1ccc(OCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C42H47F3N6O4/c1-41(2)27-50(32-8-5-29(25-46)36(24-32)42(43,44)45)17-15-35(41)28-6-10-33(11-7-28)55-22-4-3-16-48-18-20-49(21-19-48)31-9-12-34-30(23-31)26-51(40(34)54)37-13-14-38(52)47-39(37)53/h5-12,23-24,35,37H,3-4,13-22,26-27H2,1-2H3,(H,47,52,53)/t35-,37?/m1/s1
InChIKeySFGJARAHPLWPDM-BNWGQQNKSA-N
XLogP6.34
TPSA109.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.87
LogP ≤ 56.34
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'}

Analyze 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 with MolForge

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Related Compounds

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-[[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
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790
3-[6-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566239
3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171514857
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
tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate
CID 164851267
3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 174237914
N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide
CID 140860624
3-[6-[4-[5-[4-[(3S)-3-(4-fluoro-2-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166661910
3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164592631
formic acid;3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175155246

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CN(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@@H]1c1ccc(OCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is SFGJARAHPLWPDM-BNWGQQNKSA-N. The full InChI is InChI=1S/C42H47F3N6O4/c1-41(2)27-50(32-8-5-29(25-46)36(24-32)42(43,44)45)17-15-35(41)28-6-10-33(11-7-28)55-22-4-3-16-48-18-20-49(21-19-48)31-9-12-34-30(23-31)26-51(40(34)54)37-13-14-38(52)47-39(37)53/h5-12,23-24,35,37H,3-4,13-22,26-27H2,1-2H3,(H,47,52,53)/t35-,37?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 756.87 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168992566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).