6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid

C90H80F9N13O17 — CID 158948886

IUPAC6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid
SMILESCNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCCC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc2c1Nc1ccccc1.CNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCN)c(F)c3)cc2c1Nc1ccccc1.O=C(O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF
InChIInChI=1S/C45H38F4N6O8.C29H27F4N5O2.C15H12N2O7.CH3F/c1-50-40(58)31-22-52-34-21-32(45(47,48)49)29(20-30(34)39(31)53-25-9-4-2-5-10-25)24-14-15-27(33(46)19-24)41(59)51-18-7-3-6-11-26(56)23-63-36-13-8-12-28-38(36)44(62)55(43(28)61)35-16-17-37(57)54-42(35)60;1-35-27(39)22-16-37-25-15-23(29(31,32)33)20(14-21(25)26(22)38-18-7-3-2-4-8-18)17-9-10-19(24(30)13-17)28(40)36-12-6-5-11-34;18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20;1-2/h2,4-5,8-10,12-15,19-22,35H,3,6-7,11,16-18,23H2,1H3,(H,50,58)(H,51,59)(H,52,53)(H,54,57,60);2-4,7-10,13-16H,5-6,11-12,34H2,1H3,(H,35,39)(H,36,40)(H,37,38);1-3,8H,4-6H2,(H,19,20)(H,16,18,21);1H3/i;;;1D
InChIKeyJLEAWVBUFREXJE-PBJKEDEQSA-N
MW1787.69 g/mol
LogP12.27
Rot. Bonds28

About 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid

6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid (PubChem CID 158948886) has the molecular formula C90H80F9N13O17 and a molecular weight of 1787.69 g/mol. Its IUPAC name is 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid
PubChem CID158948886
Molecular FormulaC90H80F9N13O17
Molecular Weight1787.69 g/mol
Exact Mass1786.57
IUPAC Name6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid
SMILESCNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCCC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc2c1Nc1ccccc1.CNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCN)c(F)c3)cc2c1Nc1ccccc1.O=C(O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF
InChIInChI=1S/C45H38F4N6O8.C29H27F4N5O2.C15H12N2O7.CH3F/c1-50-40(58)31-22-52-34-21-32(45(47,48)49)29(20-30(34)39(31)53-25-9-4-2-5-10-25)24-14-15-27(33(46)19-24)41(59)51-18-7-3-6-11-26(56)23-63-36-13-8-12-28-38(36)44(62)55(43(28)61)35-16-17-37(57)54-42(35)60;1-35-27(39)22-16-37-25-15-23(29(31,32)33)20(14-21(25)26(22)38-18-7-3-2-4-8-18)17-9-10-19(24(30)13-17)28(40)36-12-6-5-11-34;18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20;1-2/h2,4-5,8-10,12-15,19-22,35H,3,6-7,11,16-18,23H2,1H3,(H,50,58)(H,51,59)(H,52,53)(H,54,57,60);2-4,7-10,13-16H,5-6,11-12,34H2,1H3,(H,35,39)(H,36,40)(H,37,38);1-3,8H,4-6H2,(H,19,20)(H,16,18,21);1H3/i;;;1D
InChIKeyJLEAWVBUFREXJE-PBJKEDEQSA-N
XLogP12.27
TPSA432.19 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001787.69
LogP ≤ 512.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid with MolForge

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Related Compounds

(2R)-N-[4-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704271
(2R)-N-[4-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 166955585
(2R)-N-[4-[2-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 166955689
(2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 166955736
2-[[2-[2-[4-[1-[2-[6-(carboxymethylcarbamoyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
CID 44379901
(2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 168276419
(2R)-N-[4-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 168287425
(2R)-N-[4-[2-[2-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 168292387
Benzyl 5-{[1-({3-[2-({[({3-[(3-{3-[(benzyl-oxy)carbonyl]-4-[(trifluoroacetyl)amino]benzoyl}-2-methylindolizin-1-yl)carbamoyl]phenoxy}acetyl)amino]acetyl}-amino)ethoxy]benzoyl}amino)-2-methylindolizin-3-yl]-carbonyl}-2-[(trifluoroacetyl)amino]benzoate
CID 57500394
Benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 57614302
5-[2-Methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 87261235
2-Benzyl-3-[1-[[3-[2-[2-[[2-[3-[[3-[2-benzyl-3-carboxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-6-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 87680284

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid?
The IUPAC name of 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid (CID 158948886) is 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid.
What is the SMILES notation for 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid?
The canonical SMILES for 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid is CNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCCC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc2c1Nc1ccccc1.CNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCN)c(F)c3)cc2c1Nc1ccccc1.O=C(O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF.
What is the InChIKey of 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid?
The InChIKey is JLEAWVBUFREXJE-PBJKEDEQSA-N. The full InChI is InChI=1S/C45H38F4N6O8.C29H27F4N5O2.C15H12N2O7.CH3F/c1-50-40(58)31-22-52-34-21-32(45(47,48)49)29(20-30(34)39(31)53-25-9-4-2-5-10-25)24-14-15-27(33(46)19-24)41(59)51-18-7-3-6-11-26(56)23-63-36-13-8-12-28-38(36)44(62)55(43(28)61)35-16-17-37(57)54-42(35)60;1-35-27(39)22-16-37-25-15-23(29(31,32)33)20(14-21(25)26(22)38-18-7-3-2-4-8-18)17-9-10-19(24(30)13-17)28(40)36-12-6-5-11-34;18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20;1-2/h2,4-5,8-10,12-15,19-22,35H,3,6-7,11,16-18,23H2,1H3,(H,50,58)(H,51,59)(H,52,53)(H,54,57,60);2-4,7-10,13-16H,5-6,11-12,34H2,1H3,(H,35,39)(H,36,40)(H,37,38);1-3,8H,4-6H2,(H,19,20)(H,16,18,21);1H3/i;;;1D.
What are the key properties of 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid?
6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid has a molecular weight of 1787.69 g/mol, XLogP of 12.27, 28 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid is sourced from PubChem (CID 158948886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).