4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione

C105H79F9N4O19 — CID 164966746

IUPAC4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
SMILESCCC(=O)c1ccc(C(=O)c2ccc(C(=O)Cc3ccc(C(c4ccc(C)c(C)c4)C(F)(F)F)cc3C)cc2)cc1C(=O)O.Cc1cc(C(c2ccc(N)c(C)c2)C(F)(F)F)ccc1N.Cc1ccc(C(c2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(C)c2)C(F)(F)F)cc1C.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C=O
InChIInChI=1S/C36H31F3O5.C35H25F3N2O5.C17H6O7.C16H17F3N2.CO2/c1-5-31(40)29-15-14-28(18-30(29)35(43)44)34(42)24-10-8-23(9-11-24)32(41)19-25-12-13-27(17-22(25)4)33(36(37,38)39)26-7-6-20(2)21(3)16-26;1-17-5-6-20(13-18(17)2)29(35(36,37)38)21-9-12-28(19(3)14-21)40-33(44)25-11-8-23(16-27(25)34(40)45)30(41)22-7-10-24-26(15-22)32(43)39(4)31(24)42;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;1-9-7-11(3-5-13(9)20)15(16(17,18)19)12-4-6-14(21)10(2)8-12;2-1-3/h6-18,33H,5,19H2,1-4H3,(H,43,44);5-16,29H,1-4H3;1-6H;3-8,15H,20-21H2,1-2H3;
InChIKeyCOTANIQUAKZWCI-UHFFFAOYSA-N
MW1871.78 g/mol
LogP19.93
Rot. Bonds19

About 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione

4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione (PubChem CID 164966746) has the molecular formula C105H79F9N4O19 and a molecular weight of 1871.78 g/mol. Its IUPAC name is 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
PubChem CID164966746
Molecular FormulaC105H79F9N4O19
Molecular Weight1871.78 g/mol
Exact Mass1870.52
IUPAC Name4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
SMILESCCC(=O)c1ccc(C(=O)c2ccc(C(=O)Cc3ccc(C(c4ccc(C)c(C)c4)C(F)(F)F)cc3C)cc2)cc1C(=O)O.Cc1cc(C(c2ccc(N)c(C)c2)C(F)(F)F)ccc1N.Cc1ccc(C(c2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(C)c2)C(F)(F)F)cc1C.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C=O
InChIInChI=1S/C36H31F3O5.C35H25F3N2O5.C17H6O7.C16H17F3N2.CO2/c1-5-31(40)29-15-14-28(18-30(29)35(43)44)34(42)24-10-8-23(9-11-24)32(41)19-25-12-13-27(17-22(25)4)33(36(37,38)39)26-7-6-20(2)21(3)16-26;1-17-5-6-20(13-18(17)2)29(35(36,37)38)21-9-12-28(19(3)14-21)40-33(44)25-11-8-23(16-27(25)34(40)45)30(41)22-7-10-24-26(15-22)32(43)39(4)31(24)42;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;1-9-7-11(3-5-13(9)20)15(16(17,18)19)12-4-6-14(21)10(2)8-12;2-1-3/h6-18,33H,5,19H2,1-4H3,(H,43,44);5-16,29H,1-4H3;1-6H;3-8,15H,20-21H2,1-2H3;
InChIKeyCOTANIQUAKZWCI-UHFFFAOYSA-N
XLogP19.93
TPSA370.33 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001871.78
LogP ≤ 519.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione with MolForge

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Related Compounds

4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 165106658
5-[2-[4-(3,4-dimethylphenyl)-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 118569732
4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 164977312
5-[2-[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 164725166
5-[1,3-dioxo-2-(2,4,5-trimethylphenyl)isoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839769
2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102007666
5-[4-[2-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(3,4,5-trimethylphenyl)ethyl]phenyl]acetyl]phenoxy]-2-propanoylbenzoic acid
CID 164979341
2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 1363480
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid
CID 142574667
4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792
2-(5-fluoro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23792936

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione?
The IUPAC name of 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione (CID 164966746) is 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione is CCC(=O)c1ccc(C(=O)c2ccc(C(=O)Cc3ccc(C(c4ccc(C)c(C)c4)C(F)(F)F)cc3C)cc2)cc1C(=O)O.Cc1cc(C(c2ccc(N)c(C)c2)C(F)(F)F)ccc1N.Cc1ccc(C(c2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(C)c2)C(F)(F)F)cc1C.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C=O.
What is the InChIKey of 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione?
The InChIKey is COTANIQUAKZWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3O5.C35H25F3N2O5.C17H6O7.C16H17F3N2.CO2/c1-5-31(40)29-15-14-28(18-30(29)35(43)44)34(42)24-10-8-23(9-11-24)32(41)19-25-12-13-27(17-22(25)4)33(36(37,38)39)26-7-6-20(2)21(3)16-26;1-17-5-6-20(13-18(17)2)29(35(36,37)38)21-9-12-28(19(3)14-21)40-33(44)25-11-8-23(16-27(25)34(40)45)30(41)22-7-10-24-26(15-22)32(43)39(4)31(24)42;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;1-9-7-11(3-5-13(9)20)15(16(17,18)19)12-4-6-14(21)10(2)8-12;2-1-3/h6-18,33H,5,19H2,1-4H3,(H,43,44);5-16,29H,1-4H3;1-6H;3-8,15H,20-21H2,1-2H3;.
What are the key properties of 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione?
4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione has a molecular weight of 1871.78 g/mol, XLogP of 19.93, 19 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;carbon dioxide;5-[4-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]acetyl]benzoyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 164966746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).