N-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C47H52F3N7O9 — CID 146502151

IUPACN-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCN(CCOCCOCCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C47H52F3N7O9/c1-30-39(26-35(28-51-30)53-43(59)31-3-2-4-34(23-31)47(48,49)50)32-25-41(56-14-17-62-18-15-56)45(52-27-32)66-36-9-11-55(12-10-36)13-16-63-19-20-64-21-22-65-37-5-6-38-33(24-37)29-57(46(38)61)40-7-8-42(58)54-44(40)60/h2-6,23-28,36,40H,7-22,29H2,1H3,(H,53,59)(H,54,58,60)
InChIKeyYPHKNGQAOPRBKM-UHFFFAOYSA-N
MW915.97 g/mol
LogP5.28
Rot. Bonds17

About N-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 146502151) has the molecular formula C47H52F3N7O9 and a molecular weight of 915.97 g/mol. Its IUPAC name is N-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID146502151
Molecular FormulaC47H52F3N7O9
Molecular Weight915.97 g/mol
Exact Mass915.38
IUPAC NameN-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCN(CCOCCOCCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C47H52F3N7O9/c1-30-39(26-35(28-51-30)53-43(59)31-3-2-4-34(23-31)47(48,49)50)32-25-41(56-14-17-62-18-15-56)45(52-27-32)66-36-9-11-55(12-10-36)13-16-63-19-20-64-21-22-65-37-5-6-38-33(24-37)29-57(46(38)61)40-7-8-42(58)54-44(40)60/h2-6,23-28,36,40H,7-22,29H2,1H3,(H,53,59)(H,54,58,60)
InChIKeyYPHKNGQAOPRBKM-UHFFFAOYSA-N
XLogP5.28
TPSA173.99 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.97
LogP ≤ 55.28
H-Bond Donors ≤ 52
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-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 146502151) is N-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-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(OC2CCN(CCOCCOCCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c(N2CCOCC2)c1.
What is the InChIKey of N-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YPHKNGQAOPRBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F3N7O9/c1-30-39(26-35(28-51-30)53-43(59)31-3-2-4-34(23-31)47(48,49)50)32-25-41(56-14-17-62-18-15-56)45(52-27-32)66-36-9-11-55(12-10-36)13-16-63-19-20-64-21-22-65-37-5-6-38-33(24-37)29-57(46(38)61)40-7-8-42(58)54-44(40)60/h2-6,23-28,36,40H,7-22,29H2,1H3,(H,53,59)(H,54,58,60).
What are the key properties of N-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 915.97 g/mol, XLogP of 5.28, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146502151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).