2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide

C47H44F3N5O6 — CID 177202123

IUPAC2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide
SMILESCC(NCc1cccc(CNC(=O)CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c1)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C47H44F3N5O6/c1-28(32-8-14-37-33(24-32)6-3-7-41(37)61-36-12-9-34(10-13-36)47(48,49)50)51-26-30-4-2-5-31(22-30)27-52-43(57)23-29-18-20-54(21-19-29)35-11-15-38-39(25-35)46(60)55(45(38)59)40-16-17-42(56)53-44(40)58/h2-15,22,24-25,28-29,40,51H,16-21,23,26-27H2,1H3,(H,52,57)(H,53,56,58)
InChIKeyUPSZVPBPGFPQOB-UHFFFAOYSA-N
MW831.89 g/mol
LogP7.83
Rot. Bonds12

About 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide

2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide (PubChem CID 177202123) has the molecular formula C47H44F3N5O6 and a molecular weight of 831.89 g/mol. Its IUPAC name is 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide
PubChem CID177202123
Molecular FormulaC47H44F3N5O6
Molecular Weight831.89 g/mol
Exact Mass831.32
IUPAC Name2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide
SMILESCC(NCc1cccc(CNC(=O)CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c1)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C47H44F3N5O6/c1-28(32-8-14-37-33(24-32)6-3-7-41(37)61-36-12-9-34(10-13-36)47(48,49)50)51-26-30-4-2-5-31(22-30)27-52-43(57)23-29-18-20-54(21-19-29)35-11-15-38-39(25-35)46(60)55(45(38)59)40-16-17-42(56)53-44(40)58/h2-15,22,24-25,28-29,40,51H,16-21,23,26-27H2,1H3,(H,52,57)(H,53,56,58)
InChIKeyUPSZVPBPGFPQOB-UHFFFAOYSA-N
XLogP7.83
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.89
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide (CID 177202123) is 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide is CC(NCc1cccc(CNC(=O)CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c1)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1.
What is the InChIKey of 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide?
The InChIKey is UPSZVPBPGFPQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44F3N5O6/c1-28(32-8-14-37-33(24-32)6-3-7-41(37)61-36-12-9-34(10-13-36)47(48,49)50)51-26-30-4-2-5-31(22-30)27-52-43(57)23-29-18-20-54(21-19-29)35-11-15-38-39(25-35)46(60)55(45(38)59)40-16-17-42(56)53-44(40)58/h2-15,22,24-25,28-29,40,51H,16-21,23,26-27H2,1H3,(H,52,57)(H,53,56,58).
What are the key properties of 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide?
2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide has a molecular weight of 831.89 g/mol, XLogP of 7.83, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 177202123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).