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

C45H43F3N10O8 — CID 135390095

IUPACN-[5-[6-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]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(OCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1
InChIInChI=1S/C45H43F3N10O8/c1-26-33(21-30(23-49-26)51-40(61)27-7-5-8-29(19-27)45(46,47)48)28-20-36(56-15-17-65-18-16-56)42(50-22-28)66-25-31-24-57(55-54-31)14-4-2-3-11-37(59)52-34-10-6-9-32-39(34)44(64)58(43(32)63)35-12-13-38(60)53-41(35)62/h5-10,19-24,35H,2-4,11-18,25H2,1H3,(H,51,61)(H,52,59)(H,53,60,62)
InChIKeyPWBHKVURPBUQBD-UHFFFAOYSA-N
MW908.89 g/mol
LogP5.33
Rot. Bonds15

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

N-[5-[6-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 135390095) has the molecular formula C45H43F3N10O8 and a molecular weight of 908.89 g/mol. Its IUPAC name is N-[5-[6-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID135390095
Molecular FormulaC45H43F3N10O8
Molecular Weight908.89 g/mol
Exact Mass908.32
IUPAC NameN-[5-[6-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]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(OCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1
InChIInChI=1S/C45H43F3N10O8/c1-26-33(21-30(23-49-26)51-40(61)27-7-5-8-29(19-27)45(46,47)48)28-20-36(56-15-17-65-18-16-56)42(50-22-28)66-25-31-24-57(55-54-31)14-4-2-3-11-37(59)52-34-10-6-9-32-39(34)44(64)58(43(32)63)35-12-13-38(60)53-41(35)62/h5-10,19-24,35H,2-4,11-18,25H2,1H3,(H,51,61)(H,52,59)(H,53,60,62)
InChIKeyPWBHKVURPBUQBD-UHFFFAOYSA-N
XLogP5.33
TPSA219.94 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.89
LogP ≤ 55.33
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-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]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-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 135390095) is N-[5-[6-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]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(OCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1.
What is the InChIKey of N-[5-[6-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PWBHKVURPBUQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F3N10O8/c1-26-33(21-30(23-49-26)51-40(61)27-7-5-8-29(19-27)45(46,47)48)28-20-36(56-15-17-65-18-16-56)42(50-22-28)66-25-31-24-57(55-54-31)14-4-2-3-11-37(59)52-34-10-6-9-32-39(34)44(64)58(43(32)63)35-12-13-38(60)53-41(35)62/h5-10,19-24,35H,2-4,11-18,25H2,1H3,(H,51,61)(H,52,59)(H,53,60,62).
What are the key properties of N-[5-[6-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 908.89 g/mol, XLogP of 5.33, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135390095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).