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

C48H55F3N10O7 — CID 147750079

IUPAC2-[[2-[4-[4-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(CCCCCCCCNC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C48H55F3N10O7/c1-52-44(64)31-12-7-8-14-34(31)56-37-27-40(55-28-33(37)48(49,50)51)57-35-17-16-30(26-39(35)68-2)60-24-22-59(23-25-60)21-10-6-4-3-5-9-20-53-42(63)29-54-36-15-11-13-32-43(36)47(67)61(46(32)66)38-18-19-41(62)58-45(38)65/h7-8,11-17,26-28,38,54H,3-6,9-10,18-25,29H2,1-2H3,(H,52,64)(H,53,63)(H2,55,56,57)(H,58,62,65)
InChIKeyHCAIFMPFSRAOSK-UHFFFAOYSA-N
MW941.02 g/mol
LogP6.05
Rot. Bonds20

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

2-[[2-[4-[4-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 147750079) has the molecular formula C48H55F3N10O7 and a molecular weight of 941.02 g/mol. Its IUPAC name is 2-[[2-[4-[4-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[4-[4-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
PubChem CID147750079
Molecular FormulaC48H55F3N10O7
Molecular Weight941.02 g/mol
Exact Mass940.42
IUPAC Name2-[[2-[4-[4-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(CCCCCCCCNC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C48H55F3N10O7/c1-52-44(64)31-12-7-8-14-34(31)56-37-27-40(55-28-33(37)48(49,50)51)57-35-17-16-30(26-39(35)68-2)60-24-22-59(23-25-60)21-10-6-4-3-5-9-20-53-42(63)29-54-36-15-11-13-32-43(36)47(67)61(46(32)66)38-18-19-41(62)58-45(38)65/h7-8,11-17,26-28,38,54H,3-6,9-10,18-25,29H2,1-2H3,(H,52,64)(H,53,63)(H2,55,56,57)(H,58,62,65)
InChIKeyHCAIFMPFSRAOSK-UHFFFAOYSA-N
XLogP6.05
TPSA206.44 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500941.02
LogP ≤ 56.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (CID 147750079) is 2-[[2-[4-[4-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(CCCCCCCCNC(=O)CNc4cccc5c4C(=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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The InChIKey is HCAIFMPFSRAOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55F3N10O7/c1-52-44(64)31-12-7-8-14-34(31)56-37-27-40(55-28-33(37)48(49,50)51)57-35-17-16-30(26-39(35)68-2)60-24-22-59(23-25-60)21-10-6-4-3-5-9-20-53-42(63)29-54-36-15-11-13-32-43(36)47(67)61(46(32)66)38-18-19-41(62)58-45(38)65/h7-8,11-17,26-28,38,54H,3-6,9-10,18-25,29H2,1-2H3,(H,52,64)(H,53,63)(H2,55,56,57)(H,58,62,65).
What are the key properties of 2-[[2-[4-[4-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
2-[[2-[4-[4-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 941.02 g/mol, XLogP of 6.05, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]octyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is sourced from PubChem (CID 147750079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).