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

C48H49F3N10O8 — CID 135390094

IUPACN-[5-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCCC(Cc1cnnn1CCCCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)Oc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1
InChIInChI=1S/C48H49F3N10O8/c1-3-34(24-33-27-54-58-60(33)16-6-4-5-13-40(62)56-37-12-8-11-35-42(37)47(67)61(46(35)66)38-14-15-41(63)57-44(38)65)69-45-39(59-17-19-68-20-18-59)22-30(25-53-45)36-23-32(26-52-28(36)2)55-43(64)29-9-7-10-31(21-29)48(49,50)51/h7-12,21-23,25-27,34,38H,3-6,13-20,24H2,1-2H3,(H,55,64)(H,56,62)(H,57,63,65)
InChIKeyTZHIKOQWTMMSAJ-UHFFFAOYSA-N
MW950.98 g/mol
LogP6.15
Rot. Bonds17

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

N-[5-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 135390094) has the molecular formula C48H49F3N10O8 and a molecular weight of 950.98 g/mol. Its IUPAC name is N-[5-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID135390094
Molecular FormulaC48H49F3N10O8
Molecular Weight950.98 g/mol
Exact Mass950.37
IUPAC NameN-[5-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCCC(Cc1cnnn1CCCCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)Oc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1
InChIInChI=1S/C48H49F3N10O8/c1-3-34(24-33-27-54-58-60(33)16-6-4-5-13-40(62)56-37-12-8-11-35-42(37)47(67)61(46(35)66)38-14-15-41(63)57-44(38)65)69-45-39(59-17-19-68-20-18-59)22-30(25-53-45)36-23-32(26-52-28(36)2)55-43(64)29-9-7-10-31(21-29)48(49,50)51/h7-12,21-23,25-27,34,38H,3-6,13-20,24H2,1-2H3,(H,55,64)(H,56,62)(H,57,63,65)
InChIKeyTZHIKOQWTMMSAJ-UHFFFAOYSA-N
XLogP6.15
TPSA219.94 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.98
LogP ≤ 56.15
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-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-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-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 135390094) is N-[5-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is CCC(Cc1cnnn1CCCCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)Oc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1.
What is the InChIKey of N-[5-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is TZHIKOQWTMMSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F3N10O8/c1-3-34(24-33-27-54-58-60(33)16-6-4-5-13-40(62)56-37-12-8-11-35-42(37)47(67)61(46(35)66)38-14-15-41(63)57-44(38)65)69-45-39(59-17-19-68-20-18-59)22-30(25-53-45)36-23-32(26-52-28(36)2)55-43(64)29-9-7-10-31(21-29)48(49,50)51/h7-12,21-23,25-27,34,38H,3-6,13-20,24H2,1-2H3,(H,55,64)(H,56,62)(H,57,63,65).
What are the key properties of N-[5-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 950.98 g/mol, XLogP of 6.15, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135390094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).