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

C48H48F3N9O9 — CID 135390025

IUPACN-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1
InChIInChI=1S/C48H48F3N9O9/c1-29-12-13-33(53-43(63)30-7-5-8-32(23-30)48(49,50)51)25-36(29)31-24-39(58-17-19-67-20-18-58)45(52-26-31)69-22-21-68-28-34-27-59(57-56-34)16-4-2-3-11-40(61)54-37-10-6-9-35-42(37)47(66)60(46(35)65)38-14-15-41(62)55-44(38)64/h5-10,12-13,23-27,38H,2-4,11,14-22,28H2,1H3,(H,53,63)(H,54,61)(H,55,62,64)
InChIKeyAODZKEXCCJVHGW-UHFFFAOYSA-N
MW951.96 g/mol
LogP5.95
Rot. Bonds18

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

N-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 135390025) has the molecular formula C48H48F3N9O9 and a molecular weight of 951.96 g/mol. Its IUPAC name is N-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID135390025
Molecular FormulaC48H48F3N9O9
Molecular Weight951.96 g/mol
Exact Mass951.35
IUPAC NameN-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1
InChIInChI=1S/C48H48F3N9O9/c1-29-12-13-33(53-43(63)30-7-5-8-32(23-30)48(49,50)51)25-36(29)31-24-39(58-17-19-67-20-18-58)45(52-26-31)69-22-21-68-28-34-27-59(57-56-34)16-4-2-3-11-40(61)54-37-10-6-9-35-42(37)47(66)60(46(35)65)38-14-15-41(62)55-44(38)64/h5-10,12-13,23-27,38H,2-4,11,14-22,28H2,1H3,(H,53,63)(H,54,61)(H,55,62,64)
InChIKeyAODZKEXCCJVHGW-UHFFFAOYSA-N
XLogP5.95
TPSA216.28 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.96
LogP ≤ 55.95
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-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 135390025) is N-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1.
What is the InChIKey of N-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AODZKEXCCJVHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48F3N9O9/c1-29-12-13-33(53-43(63)30-7-5-8-32(23-30)48(49,50)51)25-36(29)31-24-39(58-17-19-67-20-18-58)45(52-26-31)69-22-21-68-28-34-27-59(57-56-34)16-4-2-3-11-40(61)54-37-10-6-9-35-42(37)47(66)60(46(35)65)38-14-15-41(62)55-44(38)64/h5-10,12-13,23-27,38H,2-4,11,14-22,28H2,1H3,(H,53,63)(H,54,61)(H,55,62,64).
What are the key properties of N-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 951.96 g/mol, XLogP of 5.95, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[2-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135390025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).