N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C48H55F3N8O7 — CID 138620569

IUPACN-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCN4CCC(CN5CCN(Cc6ccc7c(c6)nc(NC(=O)c6cccc(C(F)(F)F)c6)n7C6CCC(CO)CC6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C48H55F3N8O7/c49-48(50,51)34-3-1-2-33(25-34)43(62)54-47-52-39-24-32(6-11-40(39)58(47)35-7-4-31(29-60)5-8-35)28-57-20-18-56(19-21-57)27-30-14-16-55(17-15-30)22-23-66-36-9-10-37-38(26-36)46(65)59(45(37)64)41-12-13-42(61)53-44(41)63/h1-3,6,9-11,24-26,30-31,35,41,60H,4-5,7-8,12-23,27-29H2,(H,52,54,62)(H,53,61,63)
InChIKeyADRHLDYNIIKAIY-UHFFFAOYSA-N
MW913.01 g/mol
LogP5.34
Rot. Bonds13

About N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 138620569) has the molecular formula C48H55F3N8O7 and a molecular weight of 913.01 g/mol. Its IUPAC name is N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID138620569
Molecular FormulaC48H55F3N8O7
Molecular Weight913.01 g/mol
Exact Mass912.41
IUPAC NameN-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCN4CCC(CN5CCN(Cc6ccc7c(c6)nc(NC(=O)c6cccc(C(F)(F)F)c6)n7C6CCC(CO)CC6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C48H55F3N8O7/c49-48(50,51)34-3-1-2-33(25-34)43(62)54-47-52-39-24-32(6-11-40(39)58(47)35-7-4-31(29-60)5-8-35)28-57-20-18-56(19-21-57)27-30-14-16-55(17-15-30)22-23-66-36-9-10-37-38(26-36)46(65)59(45(37)64)41-12-13-42(61)53-44(41)63/h1-3,6,9-11,24-26,30-31,35,41,60H,4-5,7-8,12-23,27-29H2,(H,52,54,62)(H,53,61,63)
InChIKeyADRHLDYNIIKAIY-UHFFFAOYSA-N
XLogP5.34
TPSA169.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.01
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 138620569) is N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C1CCC(N2C(=O)c3ccc(OCCN4CCC(CN5CCN(Cc6ccc7c(c6)nc(NC(=O)c6cccc(C(F)(F)F)c6)n7C6CCC(CO)CC6)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is ADRHLDYNIIKAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55F3N8O7/c49-48(50,51)34-3-1-2-33(25-34)43(62)54-47-52-39-24-32(6-11-40(39)58(47)35-7-4-31(29-60)5-8-35)28-57-20-18-56(19-21-57)27-30-14-16-55(17-15-30)22-23-66-36-9-10-37-38(26-36)46(65)59(45(37)64)41-12-13-42(61)53-44(41)63/h1-3,6,9-11,24-26,30-31,35,41,60H,4-5,7-8,12-23,27-29H2,(H,52,54,62)(H,53,61,63).
What are the key properties of N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 913.01 g/mol, XLogP of 5.34, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138620569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).