acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate

C128H76ClF9N18O36 — CID 158861321

About acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate

acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 158861321) has the molecular formula C128H76ClF9N18O36 and a molecular weight of 2648.54 g/mol. Its IUPAC name is acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 158861321
• Molecular Formula: C128H76ClF9N18O36
• Molecular Weight: 2648.54 g/mol
• Exact Mass: 2646.42
• IUPAC Name: acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: CC(=O)O.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.Cc1cc(N2C(=O)c3ccc(C(=O)Oc4ccc(N)cn4)cc3C2=O)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc(N)cn4)cc3C2=O)cc1C(F)(F)F.Cc1cc(N2C(=O)c3ccc(C(=O)Oc4ccc([N+](=O)[O-])cn4)cc3C2=O)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc([N+](=O)[O-])cn4)cc3C2=O)cc1C(F)(F)F.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(Oc1ccc([N+](=O)[O-])cn1)c1ccc2c(c1)C(=O)OC2=O.O=c1ccc([N+](=O)[O-])c[nH]1
• InChI: InChI=1S/C42H21F3N6O12.C42H25F3N6O8.C14H13F3N2.C14H6N2O7.C9H3ClO4.C5H4N2O3.C2H4O2/c1-20-14-23(48-36(52)29-8-2-21(15-31(29)38(48)54)40(56)62-34-12-6-25(18-46-34)50(58)59)4-10-27(20)28-11-5-24(17-33(28)42(43,44)45)49-37(53)30-9-3-22(16-32(30)39(49)55)41(57)63-35-13-7-26(19-47-35)51(60)61;1-20-14-25(50-36(52)29-8-2-21(15-31(29)38(50)54)40(56)58-34-12-4-23(46)18-48-34)6-10-27(20)28-11-7-26(17-33(28)42(43,44)45)51-37(53)30-9-3-22(16-32(30)39(51)55)41(57)59-35-13-5-24(47)19-49-35;1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17;17-12(22-11-4-2-8(6-15-11)16(20)21)7-1-3-9-10(5-7)14(19)23-13(9)18;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;8-5-2-1-4(3-6-5)7(9)10;1-2(3)4/h2-19H,1H3;2-19H,46-47H2,1H3;2-7H,18-19H2,1H3;1-6H;1-3H;1-3H,(H,6,8);1H3,(H,3,4)
• InChIKey: UPVGOBIOWZRCNP-UHFFFAOYSA-N
• XLogP: 21.12
• TPSA: 796.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Rotatable Bonds: 22
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2648.54
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 158861321) is acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate is CC(=O)O.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.Cc1cc(N2C(=O)c3ccc(C(=O)Oc4ccc(N)cn4)cc3C2=O)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc(N)cn4)cc3C2=O)cc1C(F)(F)F.Cc1cc(N2C(=O)c3ccc(C(=O)Oc4ccc([N+](=O)[O-])cn4)cc3C2=O)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc([N+](=O)[O-])cn4)cc3C2=O)cc1C(F)(F)F.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(Oc1ccc([N+](=O)[O-])cn1)c1ccc2c(c1)C(=O)OC2=O.O=c1ccc([N+](=O)[O-])c[nH]1.

What is the InChIKey of acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is UPVGOBIOWZRCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H21F3N6O12.C42H25F3N6O8.C14H13F3N2.C14H6N2O7.C9H3ClO4.C5H4N2O3.C2H4O2/c1-20-14-23(48-36(52)29-8-2-21(15-31(29)38(48)54)40(56)62-34-12-6-25(18-46-34)50(58)59)4-10-27(20)28-11-5-24(17-33(28)42(43,44)45)49-37(53)30-9-3-22(16-32(30)39(49)55)41(57)63-35-13-7-26(19-47-35)51(60)61;1-20-14-25(50-36(52)29-8-2-21(15-31(29)38(50)54)40(56)58-34-12-4-23(46)18-48-34)6-10-27(20)28-11-7-26(17-33(28)42(43,44)45)51-37(53)30-9-3-22(16-32(30)39(51)55)41(57)59-35-13-5-24(47)19-49-35;1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17;17-12(22-11-4-2-8(6-15-11)16(20)21)7-1-3-9-10(5-7)14(19)23-13(9)18;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;8-5-2-1-4(3-6-5)7(9)10;1-2(3)4/h2-19H,1H3;2-19H,46-47H2,1H3;2-7H,18-19H2,1H3;1-6H;1-3H;1-3H,(H,6,8);1H3,(H,3,4).

What are the key properties of acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 2648.54 g/mol, XLogP of 21.12, 22 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(5-amino-2-pyridinyl) 2-[4-[4-[5-[(5-amino-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]-1,3-dioxoisoindole-5-carboxylate;4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyridin-2-one;(5-nitro-2-pyridinyl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 158861321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).