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

C54H55F6N7O8 — CID 134240465

IUPAC3-[7-[[4-[[(2S)-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cc(CN7CCN(CC(F)(F)F)CC7)ccc6COc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)C[C@H]5C(F)(F)F)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C54H55F6N7O8/c55-53(56,57)31-64-21-19-63(20-22-64)25-34-11-12-36(30-75-45-6-2-4-38-41(45)28-67(52(38)73)43-14-16-48(69)62-50(43)71)39(23-34)35-17-18-65(46(24-35)54(58,59)60)26-32-7-9-33(10-8-32)29-74-44-5-1-3-37-40(44)27-66(51(37)72)42-13-15-47(68)61-49(42)70/h1-12,23,35,42-43,46H,13-22,24-31H2,(H,61,68,70)(H,62,69,71)/t35?,42?,43?,46-/m0/s1
InChIKeyXAAHMXRLYVRWCM-SOYUVYGXSA-N
MW1044.06 g/mol
LogP6.36
Rot. Bonds14

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

3-[7-[[4-[[(2S)-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134240465) has the molecular formula C54H55F6N7O8 and a molecular weight of 1044.06 g/mol. Its IUPAC name is 3-[7-[[4-[[(2S)-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[[(2S)-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134240465
Molecular FormulaC54H55F6N7O8
Molecular Weight1044.06 g/mol
Exact Mass1043.40
IUPAC Name3-[7-[[4-[[(2S)-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cc(CN7CCN(CC(F)(F)F)CC7)ccc6COc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)C[C@H]5C(F)(F)F)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C54H55F6N7O8/c55-53(56,57)31-64-21-19-63(20-22-64)25-34-11-12-36(30-75-45-6-2-4-38-41(45)28-67(52(38)73)43-14-16-48(69)62-50(43)71)39(23-34)35-17-18-65(46(24-35)54(58,59)60)26-32-7-9-33(10-8-32)29-74-44-5-1-3-37-40(44)27-66(51(37)72)42-13-15-47(68)61-49(42)70/h1-12,23,35,42-43,46H,13-22,24-31H2,(H,61,68,70)(H,62,69,71)/t35?,42?,43?,46-/m0/s1
InChIKeyXAAHMXRLYVRWCM-SOYUVYGXSA-N
XLogP6.36
TPSA161.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.06
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[[(2S)-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[[(2S)-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134240465) is 3-[7-[[4-[[(2S)-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-[[(2S)-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[[(2S)-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cc(CN7CCN(CC(F)(F)F)CC7)ccc6COc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)C[C@H]5C(F)(F)F)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-[[(2S)-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XAAHMXRLYVRWCM-SOYUVYGXSA-N. The full InChI is InChI=1S/C54H55F6N7O8/c55-53(56,57)31-64-21-19-63(20-22-64)25-34-11-12-36(30-75-45-6-2-4-38-41(45)28-67(52(38)73)43-14-16-48(69)62-50(43)71)39(23-34)35-17-18-65(46(24-35)54(58,59)60)26-32-7-9-33(10-8-32)29-74-44-5-1-3-37-40(44)27-66(51(37)72)42-13-15-47(68)61-49(42)70/h1-12,23,35,42-43,46H,13-22,24-31H2,(H,61,68,70)(H,62,69,71)/t35?,42?,43?,46-/m0/s1.
What are the key properties of 3-[7-[[4-[[(2S)-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[[(2S)-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1044.06 g/mol, XLogP of 6.36, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[[(2S)-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134240465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).