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

C45H38F4N6O8 — CID 157075458

IUPAC4-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
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
InChIInChI=1S/C45H38F4N6O8/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/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)
InChIKeyACXPAGPKYNTCOY-UHFFFAOYSA-N
MW866.82 g/mol
LogP6.50
Rot. Bonds15

About 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

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 (PubChem CID 157075458) has the molecular formula C45H38F4N6O8 and a molecular weight of 866.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID157075458
Molecular FormulaC45H38F4N6O8
Molecular Weight866.82 g/mol
Exact Mass866.27
IUPAC Name4-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
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
InChIInChI=1S/C45H38F4N6O8/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/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)
InChIKeyACXPAGPKYNTCOY-UHFFFAOYSA-N
XLogP6.50
TPSA192.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.82
LogP ≤ 56.50
H-Bond Donors ≤ 54
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-[[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 with MolForge

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Related Compounds

CID 166176927
CID 166176927
(2R)-2-((1s,4S)-4-(6-Fluoroquinolin-4-yl)cyclohexyl)-N-(4-((1-(3-(2-(2-((2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)propanoyl)piperidin-4-yl)oxy)phenyl)propanamide
CID 167312271
(2R)-N-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704211
(2R)-N-[4-[1-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704219
(2R)-N-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704222
(2R)-N-[4-[1-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704226
(2R)-N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704234
(2R)-N-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704242
(2R)-N-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704244
(2R)-N-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704247
(2R)-N-[4-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704251
(2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704254

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 157075458) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.
What is the InChIKey of 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?
The InChIKey is ACXPAGPKYNTCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38F4N6O8/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/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).
What are the key properties of 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?
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 has a molecular weight of 866.82 g/mol, XLogP of 6.50, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157075458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).