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]-3-fluoro-2-(trifluoromethyl)benzonitrile

C43H46F5N7O4 — CID 168992674

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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(N2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C(F)(F)F)c6F)CC5)c(F)c4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C43H46F5N7O4/c1-59-36-22-31(20-29-25-55(42(58)38(29)36)35-6-7-37(56)50-41(35)57)53-18-16-51(17-19-53)24-26-8-12-52(13-9-26)30-3-4-32(33(44)21-30)27-10-14-54(15-11-27)34-5-2-28(23-49)39(40(34)45)43(46,47)48/h2-5,20-22,26-27,35H,6-19,24-25H2,1H3,(H,50,56,57)
InChIKeyNCSCYFMOOULWQC-UHFFFAOYSA-N
MW819.88 g/mol
LogP6.05
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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile (PubChem CID 168992674) has the molecular formula C43H46F5N7O4 and a molecular weight of 819.88 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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
PubChem CID168992674
Molecular FormulaC43H46F5N7O4
Molecular Weight819.88 g/mol
Exact Mass819.35
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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(N2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C(F)(F)F)c6F)CC5)c(F)c4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C43H46F5N7O4/c1-59-36-22-31(20-29-25-55(42(58)38(29)36)35-6-7-37(56)50-41(35)57)53-18-16-51(17-19-53)24-26-8-12-52(13-9-26)30-3-4-32(33(44)21-30)27-10-14-54(15-11-27)34-5-2-28(23-49)39(40(34)45)43(46,47)48/h2-5,20-22,26-27,35H,6-19,24-25H2,1H3,(H,50,56,57)
InChIKeyNCSCYFMOOULWQC-UHFFFAOYSA-N
XLogP6.05
TPSA112.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.88
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-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)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile (CID 168992674) 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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile is COc1cc(N2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C(F)(F)F)c6F)CC5)c(F)c4)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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
The InChIKey is NCSCYFMOOULWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F5N7O4/c1-59-36-22-31(20-29-25-55(42(58)38(29)36)35-6-7-37(56)50-41(35)57)53-18-16-51(17-19-53)24-26-8-12-52(13-9-26)30-3-4-32(33(44)21-30)27-10-14-54(15-11-27)34-5-2-28(23-49)39(40(34)45)43(46,47)48/h2-5,20-22,26-27,35H,6-19,24-25H2,1H3,(H,50,56,57).
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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile has a molecular weight of 819.88 g/mol, XLogP of 6.05, 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]-2-fluorophenyl]piperidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168992674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).