N-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

C43H46F3N9O6 — CID 171767653

IUPACN-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCN(c4nccc(-c5ncc(C67CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)(CC6)CC7)o5)n4)CC3)cc21
InChIInChI=1S/C43H46F3N9O6/c1-52-31-21-25(4-5-29(31)55(41(52)60)30-6-7-33(56)51-38(30)59)3-2-16-53-17-19-54(20-18-53)40-47-15-8-28(50-40)39-48-23-32(61-39)43-12-9-42(10-13-43,11-14-43)24-49-37(58)26-22-27(44)36(57)35(46)34(26)45/h4-5,8,15,21-23,30,57H,2-3,6-7,9-14,16-20,24H2,1H3,(H,49,58)(H,51,56,59)
InChIKeyVDSSYIAOBJUGAF-UHFFFAOYSA-N
MW841.89 g/mol
LogP4.66
Rot. Bonds11

About N-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

N-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (PubChem CID 171767653) has the molecular formula C43H46F3N9O6 and a molecular weight of 841.89 g/mol. Its IUPAC name is N-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
PubChem CID171767653
Molecular FormulaC43H46F3N9O6
Molecular Weight841.89 g/mol
Exact Mass841.35
IUPAC NameN-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCN(c4nccc(-c5ncc(C67CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)(CC6)CC7)o5)n4)CC3)cc21
InChIInChI=1S/C43H46F3N9O6/c1-52-31-21-25(4-5-29(31)55(41(52)60)30-6-7-33(56)51-38(30)59)3-2-16-53-17-19-54(20-18-53)40-47-15-8-28(50-40)39-48-23-32(61-39)43-12-9-42(10-13-43,11-14-43)24-49-37(58)26-22-27(44)36(57)35(46)34(26)45/h4-5,8,15,21-23,30,57H,2-3,6-7,9-14,16-20,24H2,1H3,(H,49,58)(H,51,56,59)
InChIKeyVDSSYIAOBJUGAF-UHFFFAOYSA-N
XLogP4.66
TPSA180.72 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.89
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The IUPAC name of N-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (CID 171767653) is N-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.
What is the SMILES notation for N-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The canonical SMILES for N-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCN(c4nccc(-c5ncc(C67CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)(CC6)CC7)o5)n4)CC3)cc21.
What is the InChIKey of N-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The InChIKey is VDSSYIAOBJUGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F3N9O6/c1-52-31-21-25(4-5-29(31)55(41(52)60)30-6-7-33(56)51-38(30)59)3-2-16-53-17-19-54(20-18-53)40-47-15-8-28(50-40)39-48-23-32(61-39)43-12-9-42(10-13-43,11-14-43)24-49-37(58)26-22-27(44)36(57)35(46)34(26)45/h4-5,8,15,21-23,30,57H,2-3,6-7,9-14,16-20,24H2,1H3,(H,49,58)(H,51,56,59).
What are the key properties of N-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
N-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide has a molecular weight of 841.89 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[2-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]-1,3-oxazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is sourced from PubChem (CID 171767653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).