4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide

C40H39F4N5O8S — CID 174183361

IUPAC4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide
SMILESCN(C(=S)N(c1ccc(C(=O)NCCOCCOCCOc2ccc3occ(C4CCC(=O)NC4=O)c3c2)c(F)c1)C(C)(C)C=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C40H39F4N5O8S/c1-39(2,23-50)49(38(58)48(3)25-5-4-24(21-45)32(18-25)40(42,43)44)26-6-8-29(33(41)19-26)36(52)46-12-13-54-14-15-55-16-17-56-27-7-10-34-30(20-27)31(22-57-34)28-9-11-35(51)47-37(28)53/h4-8,10,18-20,22-23,28H,9,11-17H2,1-3H3,(H,46,52)(H,47,51,53)
InChIKeyOFNFTBZRGIXQAU-UHFFFAOYSA-N
MW825.84 g/mol
LogP6.03
Rot. Bonds16

About 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide

4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide (PubChem CID 174183361) has the molecular formula C40H39F4N5O8S and a molecular weight of 825.84 g/mol. Its IUPAC name is 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide
PubChem CID174183361
Molecular FormulaC40H39F4N5O8S
Molecular Weight825.84 g/mol
Exact Mass825.25
IUPAC Name4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide
SMILESCN(C(=S)N(c1ccc(C(=O)NCCOCCOCCOc2ccc3occ(C4CCC(=O)NC4=O)c3c2)c(F)c1)C(C)(C)C=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C40H39F4N5O8S/c1-39(2,23-50)49(38(58)48(3)25-5-4-24(21-45)32(18-25)40(42,43)44)26-6-8-29(33(41)19-26)36(52)46-12-13-54-14-15-55-16-17-56-27-7-10-34-30(20-27)31(22-57-34)28-9-11-35(51)47-37(28)53/h4-8,10,18-20,22-23,28H,9,11-17H2,1-3H3,(H,46,52)(H,47,51,53)
InChIKeyOFNFTBZRGIXQAU-UHFFFAOYSA-N
XLogP6.03
TPSA163.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.84
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate
CID 174317621
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea
CID 144584980
2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]acetamide
CID 171725626
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide
CID 167238038
1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145127035
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea
CID 154932648
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide
CID 11511818
3-[6-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione
CID 159098526
2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide
CID 171725625
2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]acetamide
CID 171725580
4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide
CID 143332685
N-[2-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]oxyethoxy]ethyl]-2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]acetamide
CID 170182255

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide?
The IUPAC name of 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide (CID 174183361) is 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide is CN(C(=S)N(c1ccc(C(=O)NCCOCCOCCOc2ccc3occ(C4CCC(=O)NC4=O)c3c2)c(F)c1)C(C)(C)C=O)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide?
The InChIKey is OFNFTBZRGIXQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F4N5O8S/c1-39(2,23-50)49(38(58)48(3)25-5-4-24(21-45)32(18-25)40(42,43)44)26-6-8-29(33(41)19-26)36(52)46-12-13-54-14-15-55-16-17-56-27-7-10-34-30(20-27)31(22-57-34)28-9-11-35(51)47-37(28)53/h4-8,10,18-20,22-23,28H,9,11-17H2,1-3H3,(H,46,52)(H,47,51,53).
What are the key properties of 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide?
4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide has a molecular weight of 825.84 g/mol, XLogP of 6.03, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 174183361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).