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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

C102H79F9N4O16 — CID 164992146

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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESCCC(=O)c1ccc(-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(-c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(C)c2)C(F)(F)F)cc1C.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C=O
InChIInChI=1S/C35H31F3O4.C34H25F3N2O4.C16H17F3N2.C16H6O6.CO2/c1-5-31(39)29-15-14-26(18-30(29)34(41)42)23-8-10-24(11-9-23)32(40)19-25-12-13-28(17-22(25)4)33(35(36,37)38)27-7-6-20(2)21(3)16-27;1-17-5-6-22(13-18(17)2)29(34(35,36)37)23-9-12-28(19(3)14-23)39-32(42)25-11-8-21(16-27(25)33(39)43)20-7-10-24-26(15-20)31(41)38(4)30(24)40;1-9-7-11(3-5-13(9)20)15(16(17,18)19)12-4-6-14(21)10(2)8-12;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;2-1-3/h6-18,33H,5,19H2,1-4H3,(H,41,42);5-16,29H,1-4H3;3-8,15H,20-21H2,1-2H3;1-6H;
InChIKeyGZWQZFUYSWMVGX-UHFFFAOYSA-N
MW1787.75 g/mol
LogP21.24
Rot. Bonds16

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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (PubChem CID 164992146) has the molecular formula C102H79F9N4O16 and a molecular weight of 1787.75 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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
PubChem CID164992146
Molecular FormulaC102H79F9N4O16
Molecular Weight1787.75 g/mol
Exact Mass1786.53
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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESCCC(=O)c1ccc(-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(-c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(C)c2)C(F)(F)F)cc1C.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C=O
InChIInChI=1S/C35H31F3O4.C34H25F3N2O4.C16H17F3N2.C16H6O6.CO2/c1-5-31(39)29-15-14-26(18-30(29)34(41)42)23-8-10-24(11-9-23)32(40)19-25-12-13-28(17-22(25)4)33(35(36,37)38)27-7-6-20(2)21(3)16-27;1-17-5-6-22(13-18(17)2)29(34(35,36)37)23-9-12-28(19(3)14-23)39-32(42)25-11-8-21(16-27(25)33(39)43)20-7-10-24-26(15-20)31(41)38(4)30(24)40;1-9-7-11(3-5-13(9)20)15(16(17,18)19)12-4-6-14(21)10(2)8-12;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;2-1-3/h6-18,33H,5,19H2,1-4H3,(H,41,42);5-16,29H,1-4H3;3-8,15H,20-21H2,1-2H3;1-6H;
InChIKeyGZWQZFUYSWMVGX-UHFFFAOYSA-N
XLogP21.24
TPSA319.12 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001787.75
LogP ≤ 521.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione with MolForge

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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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (CID 164992146) 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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is CCC(=O)c1ccc(-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(-c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(C)c2)C(F)(F)F)cc1C.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The InChIKey is GZWQZFUYSWMVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3O4.C34H25F3N2O4.C16H17F3N2.C16H6O6.CO2/c1-5-31(39)29-15-14-26(18-30(29)34(41)42)23-8-10-24(11-9-23)32(40)19-25-12-13-28(17-22(25)4)33(35(36,37)38)27-7-6-20(2)21(3)16-27;1-17-5-6-22(13-18(17)2)29(34(35,36)37)23-9-12-28(19(3)14-23)39-32(42)25-11-8-21(16-27(25)33(39)43)20-7-10-24-26(15-20)31(41)38(4)30(24)40;1-9-7-11(3-5-13(9)20)15(16(17,18)19)12-4-6-14(21)10(2)8-12;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;2-1-3/h6-18,33H,5,19H2,1-4H3,(H,41,42);5-16,29H,1-4H3;3-8,15H,20-21H2,1-2H3;1-6H;.
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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione has a molecular weight of 1787.75 g/mol, XLogP of 21.24, 16 rotatable bonds, 3 hydrogen bond donors, and 17 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]phenyl]-2-propanoylbenzoic acid;5-[2-[4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoroethyl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 164992146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).