2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide

C46H52F3N9O6 — CID 147441427

IUPAC2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(CCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C46H52F3N9O6/c1-50-42(60)30-12-7-8-14-33(30)53-36-27-39(52-28-32(36)46(47,48)49)54-34-17-16-29(26-38(34)64-2)57-24-22-56(23-25-57)21-10-6-4-3-5-9-20-51-35-15-11-13-31-41(35)45(63)58(44(31)62)37-18-19-40(59)55-43(37)61/h7-8,11-17,26-28,37,51H,3-6,9-10,18-25H2,1-2H3,(H,50,60)(H2,52,53,54)(H,55,59,61)
InChIKeyDWHLPTIPTXJNCX-UHFFFAOYSA-N
MW883.97 g/mol
LogP6.93
Rot. Bonds18

About 2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide

2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 147441427) has the molecular formula C46H52F3N9O6 and a molecular weight of 883.97 g/mol. Its IUPAC name is 2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
PubChem CID147441427
Molecular FormulaC46H52F3N9O6
Molecular Weight883.97 g/mol
Exact Mass883.40
IUPAC Name2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(CCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C46H52F3N9O6/c1-50-42(60)30-12-7-8-14-33(30)53-36-27-39(52-28-32(36)46(47,48)49)54-34-17-16-29(26-38(34)64-2)57-24-22-56(23-25-57)21-10-6-4-3-5-9-20-51-35-15-11-13-31-41(35)45(63)58(44(31)62)37-18-19-40(59)55-43(37)61/h7-8,11-17,26-28,37,51H,3-6,9-10,18-25H2,1-2H3,(H,50,60)(H2,52,53,54)(H,55,59,61)
InChIKeyDWHLPTIPTXJNCX-UHFFFAOYSA-N
XLogP6.93
TPSA177.34 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.97
LogP ≤ 56.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (CID 147441427) is 2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(CCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The InChIKey is DWHLPTIPTXJNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F3N9O6/c1-50-42(60)30-12-7-8-14-33(30)53-36-27-39(52-28-32(36)46(47,48)49)54-34-17-16-29(26-38(34)64-2)57-24-22-56(23-25-57)21-10-6-4-3-5-9-20-51-35-15-11-13-31-41(35)45(63)58(44(31)62)37-18-19-40(59)55-43(37)61/h7-8,11-17,26-28,37,51H,3-6,9-10,18-25H2,1-2H3,(H,50,60)(H2,52,53,54)(H,55,59,61).
What are the key properties of 2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 883.97 g/mol, XLogP of 6.93, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is sourced from PubChem (CID 147441427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).