5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C38H37F3N8O8 — CID 136501702

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(C(=O)N(C)CCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)c(O)cc1O
InChIInChI=1S/C38H37F3N8O8/c1-19(2)23-15-24(29(51)16-28(23)50)32-45-46-33(35(55)42-18-38(39,40)41)49(32)21-9-7-20(8-10-21)36(56)47(3)14-13-31(53)43-26-6-4-5-22-25(26)17-48(37(22)57)27-11-12-30(52)44-34(27)54/h4-10,15-16,19,27,50-51H,11-14,17-18H2,1-3H3,(H,42,55)(H,43,53)(H,44,52,54)
InChIKeyAFVQBHYHMGLACE-UHFFFAOYSA-N
MW790.76 g/mol
LogP3.62
Rot. Bonds11

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 136501702) has the molecular formula C38H37F3N8O8 and a molecular weight of 790.76 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
PubChem CID136501702
Molecular FormulaC38H37F3N8O8
Molecular Weight790.76 g/mol
Exact Mass790.27
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(C(=O)N(C)CCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)c(O)cc1O
InChIInChI=1S/C38H37F3N8O8/c1-19(2)23-15-24(29(51)16-28(23)50)32-45-46-33(35(55)42-18-38(39,40)41)49(32)21-9-7-20(8-10-21)36(56)47(3)14-13-31(53)43-26-6-4-5-22-25(26)17-48(37(22)57)27-11-12-30(52)44-34(27)54/h4-10,15-16,19,27,50-51H,11-14,17-18H2,1-3H3,(H,42,55)(H,43,53)(H,44,52,54)
InChIKeyAFVQBHYHMGLACE-UHFFFAOYSA-N
XLogP3.62
TPSA216.16 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.76
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 136501702) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is CC(C)c1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(C(=O)N(C)CCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)c(O)cc1O.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is AFVQBHYHMGLACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F3N8O8/c1-19(2)23-15-24(29(51)16-28(23)50)32-45-46-33(35(55)42-18-38(39,40)41)49(32)21-9-7-20(8-10-21)36(56)47(3)14-13-31(53)43-26-6-4-5-22-25(26)17-48(37(22)57)27-11-12-30(52)44-34(27)54/h4-10,15-16,19,27,50-51H,11-14,17-18H2,1-3H3,(H,42,55)(H,43,53)(H,44,52,54).
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 790.76 g/mol, XLogP of 3.62, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136501702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).