N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride

C40H44ClF3N8O5 — CID 177313127

IUPACN-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride
SMILESCl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCN(c4ccc5cn(C6CCC(CNC(=O)c7cc(F)c(O)c(F)c7F)CC6)nc5c4)CC3)cc21
InChIInChI=1S/C40H43F3N8O5.ClH/c1-47-33-18-23(4-9-31(33)51(40(47)56)32-10-11-34(52)45-39(32)55)12-13-48-14-16-49(17-15-48)27-8-5-25-22-50(46-30(25)19-27)26-6-2-24(3-7-26)21-44-38(54)28-20-29(41)37(53)36(43)35(28)42;/h4-5,8-9,18-20,22,24,26,32,53H,2-3,6-7,10-17,21H2,1H3,(H,44,54)(H,45,52,55);1H
InChIKeyHQDAMQJHRINDRK-UHFFFAOYSA-N
MW809.29 g/mol
LogP4.74
Rot. Bonds9

About N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride

N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride (PubChem CID 177313127) has the molecular formula C40H44ClF3N8O5 and a molecular weight of 809.29 g/mol. Its IUPAC name is N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride
PubChem CID177313127
Molecular FormulaC40H44ClF3N8O5
Molecular Weight809.29 g/mol
Exact Mass808.31
IUPAC NameN-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride
SMILESCl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCN(c4ccc5cn(C6CCC(CNC(=O)c7cc(F)c(O)c(F)c7F)CC6)nc5c4)CC3)cc21
InChIInChI=1S/C40H43F3N8O5.ClH/c1-47-33-18-23(4-9-31(33)51(40(47)56)32-10-11-34(52)45-39(32)55)12-13-48-14-16-49(17-15-48)27-8-5-25-22-50(46-30(25)19-27)26-6-2-24(3-7-26)21-44-38(54)28-20-29(41)37(53)36(43)35(28)42;/h4-5,8-9,18-20,22,24,26,32,53H,2-3,6-7,10-17,21H2,1H3,(H,44,54)(H,45,52,55);1H
InChIKeyHQDAMQJHRINDRK-UHFFFAOYSA-N
XLogP4.74
TPSA146.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.29
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride?
The IUPAC name of N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride (CID 177313127) is N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride.
What is the SMILES notation for N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride?
The canonical SMILES for N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride is Cl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCN(c4ccc5cn(C6CCC(CNC(=O)c7cc(F)c(O)c(F)c7F)CC6)nc5c4)CC3)cc21.
What is the InChIKey of N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride?
The InChIKey is HQDAMQJHRINDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F3N8O5.ClH/c1-47-33-18-23(4-9-31(33)51(40(47)56)32-10-11-34(52)45-39(32)55)12-13-48-14-16-49(17-15-48)27-8-5-25-22-50(46-30(25)19-27)26-6-2-24(3-7-26)21-44-38(54)28-20-29(41)37(53)36(43)35(28)42;/h4-5,8-9,18-20,22,24,26,32,53H,2-3,6-7,10-17,21H2,1H3,(H,44,54)(H,45,52,55);1H.
What are the key properties of N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride?
N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride has a molecular weight of 809.29 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide;hydrochloride is sourced from PubChem (CID 177313127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).