N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C44H45F3N8O7 — CID 154684234

IUPACN-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CC(C)N(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2C)c(N2CCOCC2)c1
InChIInChI=1S/C44H45F3N8O7/c1-25-24-54(32-7-8-33-35(20-32)43(60)55(42(33)59)36-9-10-38(56)51-40(36)58)26(2)23-53(25)13-16-62-41-37(52-11-14-61-15-12-52)18-29(21-49-41)34-19-31(22-48-27(34)3)50-39(57)28-5-4-6-30(17-28)44(45,46)47/h4-8,17-22,25-26,36H,9-16,23-24H2,1-3H3,(H,50,57)(H,51,56,58)
InChIKeyCGHXVBYSNSDQPJ-UHFFFAOYSA-N
MW854.89 g/mol
LogP4.94
Rot. Bonds10

About N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 154684234) has the molecular formula C44H45F3N8O7 and a molecular weight of 854.89 g/mol. Its IUPAC name is N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID154684234
Molecular FormulaC44H45F3N8O7
Molecular Weight854.89 g/mol
Exact Mass854.34
IUPAC NameN-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CC(C)N(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2C)c(N2CCOCC2)c1
InChIInChI=1S/C44H45F3N8O7/c1-25-24-54(32-7-8-33-35(20-32)43(60)55(42(33)59)36-9-10-38(56)51-40(36)58)26(2)23-53(25)13-16-62-41-37(52-11-14-61-15-12-52)18-29(21-49-41)34-19-31(22-48-27(34)3)50-39(57)28-5-4-6-30(17-28)44(45,46)47/h4-8,17-22,25-26,36H,9-16,23-24H2,1-3H3,(H,50,57)(H,51,56,58)
InChIKeyCGHXVBYSNSDQPJ-UHFFFAOYSA-N
XLogP4.94
TPSA166.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.89
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 154684234) is N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CC(C)N(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2C)c(N2CCOCC2)c1.
What is the InChIKey of N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CGHXVBYSNSDQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F3N8O7/c1-25-24-54(32-7-8-33-35(20-32)43(60)55(42(33)59)36-9-10-38(56)51-40(36)58)26(2)23-53(25)13-16-62-41-37(52-11-14-61-15-12-52)18-29(21-49-41)34-19-31(22-48-27(34)3)50-39(57)28-5-4-6-30(17-28)44(45,46)47/h4-8,17-22,25-26,36H,9-16,23-24H2,1-3H3,(H,50,57)(H,51,56,58).
What are the key properties of N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 854.89 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154684234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).