4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;1-deuteriopropan-2-one;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

C69H54F6N4O11 — CID 165103852

IUPAC4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;1-deuteriopropan-2-one;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
SMILESCc1cc(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.[2H]CC(C)=O
InChIInChI=1S/C34H25F3N2O4.C16H17F3N2.C16H6O6.C3H6O/c1-17-5-6-22(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;1-3(2)4/h5-16,29H,1-4H3;3-8,15H,20-21H2,1-2H3;1-6H;1-2H3/i;;;1D
InChIKeyYUNTXGVZOTUMAQ-PBJKEDEQSA-N
MW1230.20 g/mol
LogP13.73
Rot. Bonds8

About 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;1-deuteriopropan-2-one;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;1-deuteriopropan-2-one;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 165103852) has the molecular formula C69H54F6N4O11 and a molecular weight of 1230.20 g/mol. Its IUPAC name is 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;1-deuteriopropan-2-one;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;1-deuteriopropan-2-one;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 CID165103852
Molecular FormulaC69H54F6N4O11
Molecular Weight1230.20 g/mol
Exact Mass1229.38
IUPAC Name4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;1-deuteriopropan-2-one;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
SMILESCc1cc(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.[2H]CC(C)=O
InChIInChI=1S/C34H25F3N2O4.C16H17F3N2.C16H6O6.C3H6O/c1-17-5-6-22(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;1-3(2)4/h5-16,29H,1-4H3;3-8,15H,20-21H2,1-2H3;1-6H;1-2H3/i;;;1D
InChIKeyYUNTXGVZOTUMAQ-PBJKEDEQSA-N
XLogP13.73
TPSA230.61 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.20
LogP ≤ 513.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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;1-deuteriopropan-2-one;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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Related Compounds

Methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate
CID 20782890
3-Hydroxypropyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
CID 57763541
3-hydroxypropyl 3-[5-[(1R)-1-[2-[3-[1,3-dioxo-5-[(1S)-1,2,2,2-tetrafluoro-1-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,2,2,2-tetrafluoroethyl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
CID 57776439
3-hydroxypropyl 3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2R)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
CID 57781531
4-[2-[4-Carboxy-3-[[4-[9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]fluoren-9-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
CID 57979102
3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
CID 58498456
Dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate
CID 58819168
2-[4-[2-[4-[5-[2-(1,3-Dioxo-2-benzofuran-5-yl)-1,1,3,3-tetrafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3-pentafluoropropan-2-yl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)isoindole-1,3-dione
CID 59992711
3-[5-[2-(1,3-Dioxo-2-benzofuran-5-yl)-1,1,1,3,3-pentafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]propan-2-yl]anilino]benzoic acid
CID 59992713
2-[4-[5-[2-[2-[4-[2-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]ethyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 60134721
3-Hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
CID 76603906
3-Hydroxypropyl 3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[3-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(3-hydroxypropoxycarbonyl)phenyl]benzoate
CID 87157324

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;1-deuteriopropan-2-one;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;1-deuteriopropan-2-one;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 165103852) is 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;1-deuteriopropan-2-one;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;1-deuteriopropan-2-one;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;1-deuteriopropan-2-one;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 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.[2H]CC(C)=O.
What is the InChIKey of 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;1-deuteriopropan-2-one;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 YUNTXGVZOTUMAQ-PBJKEDEQSA-N. The full InChI is InChI=1S/C34H25F3N2O4.C16H17F3N2.C16H6O6.C3H6O/c1-17-5-6-22(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;1-3(2)4/h5-16,29H,1-4H3;3-8,15H,20-21H2,1-2H3;1-6H;1-2H3/i;;;1D.
What are the key properties of 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;1-deuteriopropan-2-one;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;1-deuteriopropan-2-one;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 1230.20 g/mol, XLogP of 13.73, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-amino-3-methylphenyl)-2,2,2-trifluoroethyl]-2-methylaniline;1-deuteriopropan-2-one;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 165103852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).