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

C48H48F3N9O8 — CID 135390022

IUPACN-[3-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC(C)Cc2cnnn2CCCCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c(N2CCOCC2)c1
InChIInChI=1S/C48H48F3N9O8/c1-28-13-14-33(54-43(63)30-8-6-9-32(23-30)48(49,50)51)25-36(28)31-24-39(58-18-20-67-21-19-58)45(52-26-31)68-29(2)22-34-27-53-57-59(34)17-5-3-4-12-40(61)55-37-11-7-10-35-42(37)47(66)60(46(35)65)38-15-16-41(62)56-44(38)64/h6-11,13-14,23-27,29,38H,3-5,12,15-22H2,1-2H3,(H,54,63)(H,55,61)(H,56,62,64)
InChIKeyPOWFWYSXPNCANB-UHFFFAOYSA-N
MW935.96 g/mol
LogP6.37
Rot. Bonds16

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

N-[3-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 135390022) has the molecular formula C48H48F3N9O8 and a molecular weight of 935.96 g/mol. Its IUPAC name is N-[3-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID135390022
Molecular FormulaC48H48F3N9O8
Molecular Weight935.96 g/mol
Exact Mass935.36
IUPAC NameN-[3-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC(C)Cc2cnnn2CCCCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c(N2CCOCC2)c1
InChIInChI=1S/C48H48F3N9O8/c1-28-13-14-33(54-43(63)30-8-6-9-32(23-30)48(49,50)51)25-36(28)31-24-39(58-18-20-67-21-19-58)45(52-26-31)68-29(2)22-34-27-53-57-59(34)17-5-3-4-12-40(61)55-37-11-7-10-35-42(37)47(66)60(46(35)65)38-15-16-41(62)56-44(38)64/h6-11,13-14,23-27,29,38H,3-5,12,15-22H2,1-2H3,(H,54,63)(H,55,61)(H,56,62,64)
InChIKeyPOWFWYSXPNCANB-UHFFFAOYSA-N
XLogP6.37
TPSA207.05 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.96
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-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-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 135390022) is N-[3-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC(C)Cc2cnnn2CCCCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c(N2CCOCC2)c1.
What is the InChIKey of N-[3-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is POWFWYSXPNCANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48F3N9O8/c1-28-13-14-33(54-43(63)30-8-6-9-32(23-30)48(49,50)51)25-36(28)31-24-39(58-18-20-67-21-19-58)45(52-26-31)68-29(2)22-34-27-53-57-59(34)17-5-3-4-12-40(61)55-37-11-7-10-35-42(37)47(66)60(46(35)65)38-15-16-41(62)56-44(38)64/h6-11,13-14,23-27,29,38H,3-5,12,15-22H2,1-2H3,(H,54,63)(H,55,61)(H,56,62,64).
What are the key properties of N-[3-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 935.96 g/mol, XLogP of 6.37, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[1-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]propan-2-yloxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135390022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).