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]amino]-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]amino]acetic acid

C90H82F9N15O15 — CID 161259227

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]amino]-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]amino]acetic acid
SMILESCNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCCC(=O)CNc4cccc5c4C(=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)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF
InChIInChI=1S/C45H39F4N7O7.C29H27F4N5O2.C15H13N3O6.CH3F/c1-50-40(59)31-23-53-35-21-32(45(47,48)49)29(20-30(35)39(31)54-25-9-4-2-5-10-25)24-14-15-27(33(46)19-24)41(60)51-18-7-3-6-11-26(57)22-52-34-13-8-12-28-38(34)44(63)56(43(28)62)36-16-17-37(58)55-42(36)61;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;19-10-5-4-9(13(22)17-10)18-14(23)7-2-1-3-8(12(7)15(18)24)16-6-11(20)21;1-2/h2,4-5,8-10,12-15,19-21,23,36,52H,3,6-7,11,16-18,22H2,1H3,(H,50,59)(H,51,60)(H,53,54)(H,55,58,61);2-4,7-10,13-16H,5-6,11-12,34H2,1H3,(H,35,39)(H,36,40)(H,37,38);1-3,9,16H,4-6H2,(H,20,21)(H,17,19,22);1H3/i;;;1D
InChIKeyVCIIQKFZFKTXDM-PBJKEDEQSA-N
MW1785.72 g/mol
LogP12.34
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]amino]-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]amino]acetic 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]amino]-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]amino]acetic acid (PubChem CID 161259227) has the molecular formula C90H82F9N15O15 and a molecular weight of 1785.72 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]amino]-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]amino]acetic 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]amino]-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]amino]acetic acid
PubChem CID161259227
Molecular FormulaC90H82F9N15O15
Molecular Weight1785.72 g/mol
Exact Mass1784.60
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]amino]-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]amino]acetic acid
SMILESCNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCCC(=O)CNc4cccc5c4C(=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)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF
InChIInChI=1S/C45H39F4N7O7.C29H27F4N5O2.C15H13N3O6.CH3F/c1-50-40(59)31-23-53-35-21-32(45(47,48)49)29(20-30(35)39(31)54-25-9-4-2-5-10-25)24-14-15-27(33(46)19-24)41(60)51-18-7-3-6-11-26(57)22-52-34-13-8-12-28-38(34)44(63)56(43(28)62)36-16-17-37(58)55-42(36)61;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;19-10-5-4-9(13(22)17-10)18-14(23)7-2-1-3-8(12(7)15(18)24)16-6-11(20)21;1-2/h2,4-5,8-10,12-15,19-21,23,36,52H,3,6-7,11,16-18,22H2,1H3,(H,50,59)(H,51,60)(H,53,54)(H,55,58,61);2-4,7-10,13-16H,5-6,11-12,34H2,1H3,(H,35,39)(H,36,40)(H,37,38);1-3,9,16H,4-6H2,(H,20,21)(H,17,19,22);1H3/i;;;1D
InChIKeyVCIIQKFZFKTXDM-PBJKEDEQSA-N
XLogP12.34
TPSA437.79 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001785.72
LogP ≤ 512.34
H-Bond Donors ≤ 512
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]amino]-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]amino]acetic acid with MolForge

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Related Compounds

9-[4-[6-[[2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione
CID 175670529
2-[2-[3-[4-[4-(9-Isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate
CID 138542915
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione
CID 138542920
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 138542925
2-(2,6-Dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione
CID 138553290
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[3-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 138553584
(2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
CID 146615040
N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
CID 147107138
N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
CID 147726016
N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
CID 149169946
N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
CID 149738247
N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
CID 150325141

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]amino]-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]amino]acetic 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]amino]-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]amino]acetic acid (CID 161259227) 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]amino]-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]amino]acetic 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]amino]-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]amino]acetic 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]amino]-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]amino]acetic acid is CNC(=O)c1cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCCC(=O)CNc4cccc5c4C(=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)CNc1cccc2c1C(=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]amino]-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]amino]acetic acid?
The InChIKey is VCIIQKFZFKTXDM-PBJKEDEQSA-N. The full InChI is InChI=1S/C45H39F4N7O7.C29H27F4N5O2.C15H13N3O6.CH3F/c1-50-40(59)31-23-53-35-21-32(45(47,48)49)29(20-30(35)39(31)54-25-9-4-2-5-10-25)24-14-15-27(33(46)19-24)41(60)51-18-7-3-6-11-26(57)22-52-34-13-8-12-28-38(34)44(63)56(43(28)62)36-16-17-37(58)55-42(36)61;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;19-10-5-4-9(13(22)17-10)18-14(23)7-2-1-3-8(12(7)15(18)24)16-6-11(20)21;1-2/h2,4-5,8-10,12-15,19-21,23,36,52H,3,6-7,11,16-18,22H2,1H3,(H,50,59)(H,51,60)(H,53,54)(H,55,58,61);2-4,7-10,13-16H,5-6,11-12,34H2,1H3,(H,35,39)(H,36,40)(H,37,38);1-3,9,16H,4-6H2,(H,20,21)(H,17,19,22);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]amino]-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]amino]acetic 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]amino]-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]amino]acetic acid has a molecular weight of 1785.72 g/mol, XLogP of 12.34, 28 rotatable bonds, 12 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]amino]-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]amino]acetic acid is sourced from PubChem (CID 161259227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).