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

C44H41F3N10O7 — CID 154684280

IUPACN-[5-[6-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCN(Cc3cn(-c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C44H41F3N10O7/c1-25-34(19-29(22-48-25)50-39(59)26-3-2-4-28(17-26)44(45,46)47)27-18-37(55-13-15-63-16-14-55)41(49-21-27)64-32-9-11-54(12-10-32)23-30-24-56(53-52-30)31-5-6-33-35(20-31)43(62)57(42(33)61)36-7-8-38(58)51-40(36)60/h2-6,17-22,24,32,36H,7-16,23H2,1H3,(H,50,59)(H,51,58,60)
InChIKeyPUDDXSBXZPXNNO-UHFFFAOYSA-N
MW878.87 g/mol
LogP4.59
Rot. Bonds10

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

N-[5-[6-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 154684280) has the molecular formula C44H41F3N10O7 and a molecular weight of 878.87 g/mol. Its IUPAC name is N-[5-[6-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID154684280
Molecular FormulaC44H41F3N10O7
Molecular Weight878.87 g/mol
Exact Mass878.31
IUPAC NameN-[5-[6-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCN(Cc3cn(-c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C44H41F3N10O7/c1-25-34(19-29(22-48-25)50-39(59)26-3-2-4-28(17-26)44(45,46)47)27-18-37(55-13-15-63-16-14-55)41(49-21-27)64-32-9-11-54(12-10-32)23-30-24-56(53-52-30)31-5-6-33-35(20-31)43(62)57(42(33)61)36-7-8-38(58)51-40(36)60/h2-6,17-22,24,32,36H,7-16,23H2,1H3,(H,50,59)(H,51,58,60)
InChIKeyPUDDXSBXZPXNNO-UHFFFAOYSA-N
XLogP4.59
TPSA194.08 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.87
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[5-[6-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 154684280) is N-[5-[6-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-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(OC2CCN(Cc3cn(-c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)CC2)c(N2CCOCC2)c1.
What is the InChIKey of N-[5-[6-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PUDDXSBXZPXNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41F3N10O7/c1-25-34(19-29(22-48-25)50-39(59)26-3-2-4-28(17-26)44(45,46)47)27-18-37(55-13-15-63-16-14-55)41(49-21-27)64-32-9-11-54(12-10-32)23-30-24-56(53-52-30)31-5-6-33-35(20-31)43(62)57(42(33)61)36-7-8-38(58)51-40(36)60/h2-6,17-22,24,32,36H,7-16,23H2,1H3,(H,50,59)(H,51,58,60).
What are the key properties of N-[5-[6-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 878.87 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]methyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154684280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).