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

C50H53F3N10O8 — CID 135389894

IUPACN-[5-[6-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCCCCCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1
InChIInChI=1S/C50H53F3N10O8/c1-31-38(27-36(29-54-31)56-45(66)32-11-9-12-34(25-32)50(51,52)53)33-26-41(61-20-23-70-24-21-61)47(55-28-33)71-22-8-3-2-5-13-35-30-62(60-59-35)19-7-4-6-16-42(64)57-39-15-10-14-37-44(39)49(69)63(48(37)68)40-17-18-43(65)58-46(40)67/h9-12,14-15,25-30,40H,2-8,13,16-24H2,1H3,(H,56,66)(H,57,64)(H,58,65,67)
InChIKeyOCSCJEJGGJXJOV-UHFFFAOYSA-N
MW979.03 g/mol
LogP6.93
Rot. Bonds20

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

N-[5-[6-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 135389894) has the molecular formula C50H53F3N10O8 and a molecular weight of 979.03 g/mol. Its IUPAC name is N-[5-[6-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID135389894
Molecular FormulaC50H53F3N10O8
Molecular Weight979.03 g/mol
Exact Mass978.40
IUPAC NameN-[5-[6-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCCCCCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1
InChIInChI=1S/C50H53F3N10O8/c1-31-38(27-36(29-54-31)56-45(66)32-11-9-12-34(25-32)50(51,52)53)33-26-41(61-20-23-70-24-21-61)47(55-28-33)71-22-8-3-2-5-13-35-30-62(60-59-35)19-7-4-6-16-42(64)57-39-15-10-14-37-44(39)49(69)63(48(37)68)40-17-18-43(65)58-46(40)67/h9-12,14-15,25-30,40H,2-8,13,16-24H2,1H3,(H,56,66)(H,57,64)(H,58,65,67)
InChIKeyOCSCJEJGGJXJOV-UHFFFAOYSA-N
XLogP6.93
TPSA219.94 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.03
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[5-[6-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-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-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 135389894) is N-[5-[6-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-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(OCCCCCCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1.
What is the InChIKey of N-[5-[6-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OCSCJEJGGJXJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53F3N10O8/c1-31-38(27-36(29-54-31)56-45(66)32-11-9-12-34(25-32)50(51,52)53)33-26-41(61-20-23-70-24-21-61)47(55-28-33)71-22-8-3-2-5-13-35-30-62(60-59-35)19-7-4-6-16-42(64)57-39-15-10-14-37-44(39)49(69)63(48(37)68)40-17-18-43(65)58-46(40)67/h9-12,14-15,25-30,40H,2-8,13,16-24H2,1H3,(H,56,66)(H,57,64)(H,58,65,67).
What are the key properties of N-[5-[6-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 979.03 g/mol, XLogP of 6.93, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[6-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]hexoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135389894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).