4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide

C44H37F4N7O8 — CID 156535661

IUPAC4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc2c1Nc1ccccc1
InChIInChI=1S/C44H37F4N7O8/c1-49-39(58)29-21-52-32-20-30(44(46,47)48)27(19-28(32)38(29)53-24-8-3-2-4-9-24)23-12-13-25(31(45)18-23)40(59)51-17-6-5-16-50-36(57)22-63-34-11-7-10-26-37(34)43(62)55(42(26)61)33-14-15-35(56)54-41(33)60/h2-4,7-13,18-21,33H,5-6,14-17,22H2,1H3,(H,49,58)(H,50,57)(H,51,59)(H,52,53)(H,54,56,60)
InChIKeyUZBPPPNQSBJPCZ-UHFFFAOYSA-N
MW867.81 g/mol
LogP5.27
Rot. Bonds14

About 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide

4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 156535661) has the molecular formula C44H37F4N7O8 and a molecular weight of 867.81 g/mol. Its IUPAC name is 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID156535661
Molecular FormulaC44H37F4N7O8
Molecular Weight867.81 g/mol
Exact Mass867.26
IUPAC Name4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc2c1Nc1ccccc1
InChIInChI=1S/C44H37F4N7O8/c1-49-39(58)29-21-52-32-20-30(44(46,47)48)27(19-28(32)38(29)53-24-8-3-2-4-9-24)23-12-13-25(31(45)18-23)40(59)51-17-6-5-16-50-36(57)22-63-34-11-7-10-26-37(34)43(62)55(42(26)61)33-14-15-35(56)54-41(33)60/h2-4,7-13,18-21,33H,5-6,14-17,22H2,1H3,(H,49,58)(H,50,57)(H,51,59)(H,52,53)(H,54,56,60)
InChIKeyUZBPPPNQSBJPCZ-UHFFFAOYSA-N
XLogP5.27
TPSA205.00 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.81
LogP ≤ 55.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide (CID 156535661) is 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide is CNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc2c1Nc1ccccc1.
What is the InChIKey of 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is UZBPPPNQSBJPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37F4N7O8/c1-49-39(58)29-21-52-32-20-30(44(46,47)48)27(19-28(32)38(29)53-24-8-3-2-4-9-24)23-12-13-25(31(45)18-23)40(59)51-17-6-5-16-50-36(57)22-63-34-11-7-10-26-37(34)43(62)55(42(26)61)33-14-15-35(56)54-41(33)60/h2-4,7-13,18-21,33H,5-6,14-17,22H2,1H3,(H,49,58)(H,50,57)(H,51,59)(H,52,53)(H,54,56,60).
What are the key properties of 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 867.81 g/mol, XLogP of 5.27, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 156535661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).