5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-1-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 136501838

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-1-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(N3C(=O)CCCC3=O)C4=O)cc2)c(O)cc1O
InChIInChI=1S/C38H37F3N8O8/c1-20(2)24-16-25(29(51)17-28(24)50)33-44-45-34(35(55)42-19-38(39,40)41)48(33)22-12-10-21(11-13-22)36(56)46(3)15-14-30(52)43-27-7-4-6-23-26(27)18-47(37(23)57)49-31(53)8-5-9-32(49)54/h4,6-7,10-13,16-17,20,50-51H,5,8-9,14-15,18-19H2,1-3H3,(H,42,55)(H,43,52)
InChIKeyYOLBAMHPBHMULY-UHFFFAOYSA-N
MW790.76 g/mol
LogP4.27
Rot. Bonds11

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-1-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-1-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 136501838) 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-1-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-1-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
PubChem CID136501838
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-1-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(N3C(=O)CCCC3=O)C4=O)cc2)c(O)cc1O
InChIInChI=1S/C38H37F3N8O8/c1-20(2)24-16-25(29(51)17-28(24)50)33-44-45-34(35(55)42-19-38(39,40)41)48(33)22-12-10-21(11-13-22)36(56)46(3)15-14-30(52)43-27-7-4-6-23-26(27)18-47(37(23)57)49-31(53)8-5-9-32(49)54/h4,6-7,10-13,16-17,20,50-51H,5,8-9,14-15,18-19H2,1-3H3,(H,42,55)(H,43,52)
InChIKeyYOLBAMHPBHMULY-UHFFFAOYSA-N
XLogP4.27
TPSA207.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.76
LogP ≤ 54.27
H-Bond Donors ≤ 54
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-1-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-1-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-1-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-methylcarbamoyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 136501838) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-1-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-1-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-1-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(N3C(=O)CCCC3=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-1-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 YOLBAMHPBHMULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F3N8O8/c1-20(2)24-16-25(29(51)17-28(24)50)33-44-45-34(35(55)42-19-38(39,40)41)48(33)22-12-10-21(11-13-22)36(56)46(3)15-14-30(52)43-27-7-4-6-23-26(27)18-47(37(23)57)49-31(53)8-5-9-32(49)54/h4,6-7,10-13,16-17,20,50-51H,5,8-9,14-15,18-19H2,1-3H3,(H,42,55)(H,43,52).
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[3-[[2-(2,6-dioxopiperidin-1-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-1-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 4.27, 11 rotatable bonds, 4 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-1-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 136501838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).