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-fluoroethyl)-1,2,4-triazole-3-carboxamide

C38H39FN8O8 — CID 136950026

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-fluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1cc(-c2nnc(C(=O)NCCF)n2-c2ccc(C(=O)N(C)CCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)c(O)cc1O
InChIInChI=1S/C38H39FN8O8/c1-20(2)24-17-25(30(49)18-29(24)48)33-43-44-34(36(53)40-15-14-39)47(33)22-9-7-21(8-10-22)37(54)45(3)16-13-32(51)41-27-6-4-5-23-26(27)19-46(38(23)55)28-11-12-31(50)42-35(28)52/h4-10,17-18,20,28,48-49H,11-16,19H2,1-3H3,(H,40,53)(H,41,51)(H,42,50,52)
InChIKeyRHTVNTGAZUBZMG-UHFFFAOYSA-N
MW754.78 g/mol
LogP3.03
Rot. Bonds12

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-fluoroethyl)-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-fluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 136950026) has the molecular formula C38H39FN8O8 and a molecular weight of 754.78 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-fluoroethyl)-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-fluoroethyl)-1,2,4-triazole-3-carboxamide
PubChem CID136950026
Molecular FormulaC38H39FN8O8
Molecular Weight754.78 g/mol
Exact Mass754.29
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-fluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1cc(-c2nnc(C(=O)NCCF)n2-c2ccc(C(=O)N(C)CCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)c(O)cc1O
InChIInChI=1S/C38H39FN8O8/c1-20(2)24-17-25(30(49)18-29(24)48)33-43-44-34(36(53)40-15-14-39)47(33)22-9-7-21(8-10-22)37(54)45(3)16-13-32(51)41-27-6-4-5-23-26(27)19-46(38(23)55)28-11-12-31(50)42-35(28)52/h4-10,17-18,20,28,48-49H,11-16,19H2,1-3H3,(H,40,53)(H,41,51)(H,42,50,52)
InChIKeyRHTVNTGAZUBZMG-UHFFFAOYSA-N
XLogP3.03
TPSA216.16 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.78
LogP ≤ 53.03
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-fluoroethyl)-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-fluoroethyl)-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-fluoroethyl)-1,2,4-triazole-3-carboxamide (CID 136950026) 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-fluoroethyl)-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-fluoroethyl)-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-fluoroethyl)-1,2,4-triazole-3-carboxamide is CC(C)c1cc(-c2nnc(C(=O)NCCF)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-fluoroethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is RHTVNTGAZUBZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN8O8/c1-20(2)24-17-25(30(49)18-29(24)48)33-43-44-34(36(53)40-15-14-39)47(33)22-9-7-21(8-10-22)37(54)45(3)16-13-32(51)41-27-6-4-5-23-26(27)19-46(38(23)55)28-11-12-31(50)42-35(28)52/h4-10,17-18,20,28,48-49H,11-16,19H2,1-3H3,(H,40,53)(H,41,51)(H,42,50,52).
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-fluoroethyl)-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-fluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 754.78 g/mol, XLogP of 3.03, 12 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-fluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136950026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).