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

C45H36F3N9O7 — CID 154684248

IUPACN-[5-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCc2ccc(-c3cn(-c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)c(N2CCOCC2)c1
InChIInChI=1S/C45H36F3N9O7/c1-25-34(19-31(22-49-25)51-40(59)28-3-2-4-30(17-28)45(46,47)48)29-18-38(55-13-15-63-16-14-55)42(50-21-29)64-24-26-5-7-27(8-6-26)36-23-56(54-53-36)32-9-10-33-35(20-32)44(62)57(43(33)61)37-11-12-39(58)52-41(37)60/h2-10,17-23,37H,11-16,24H2,1H3,(H,51,59)(H,52,58,60)
InChIKeyNWODLUQCGXRITH-UHFFFAOYSA-N
MW871.83 g/mol
LogP5.79
Rot. Bonds10

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

N-[5-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 154684248) has the molecular formula C45H36F3N9O7 and a molecular weight of 871.83 g/mol. Its IUPAC name is N-[5-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID154684248
Molecular FormulaC45H36F3N9O7
Molecular Weight871.83 g/mol
Exact Mass871.27
IUPAC NameN-[5-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCc2ccc(-c3cn(-c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)c(N2CCOCC2)c1
InChIInChI=1S/C45H36F3N9O7/c1-25-34(19-31(22-49-25)51-40(59)28-3-2-4-30(17-28)45(46,47)48)29-18-38(55-13-15-63-16-14-55)42(50-21-29)64-24-26-5-7-27(8-6-26)36-23-56(54-53-36)32-9-10-33-35(20-32)44(62)57(43(33)61)37-11-12-39(58)52-41(37)60/h2-10,17-23,37H,11-16,24H2,1H3,(H,51,59)(H,52,58,60)
InChIKeyNWODLUQCGXRITH-UHFFFAOYSA-N
XLogP5.79
TPSA190.84 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.83
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[5-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-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-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 154684248) is N-[5-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-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(OCc2ccc(-c3cn(-c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)c(N2CCOCC2)c1.
What is the InChIKey of N-[5-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NWODLUQCGXRITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36F3N9O7/c1-25-34(19-31(22-49-25)51-40(59)28-3-2-4-30(17-28)45(46,47)48)29-18-38(55-13-15-63-16-14-55)42(50-21-29)64-24-26-5-7-27(8-6-26)36-23-56(54-53-36)32-9-10-33-35(20-32)44(62)57(43(33)61)37-11-12-39(58)52-41(37)60/h2-10,17-23,37H,11-16,24H2,1H3,(H,51,59)(H,52,58,60).
What are the key properties of N-[5-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 871.83 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-4-yl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154684248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).