tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid

C133H130F2N10O22 — CID 160689068

About tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid

tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 160689068) has the molecular formula C133H130F2N10O22 and a molecular weight of 2258.55 g/mol. Its IUPAC name is tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid
• PubChem CID: 160689068
• Molecular Formula: C133H130F2N10O22
• Molecular Weight: 2258.55 g/mol
• Exact Mass: 2256.93
• IUPAC Name: tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid
• SMILES: C#CCOc1cc(C2CC2C(=O)N(C)c2ccccc2C(=O)O)ccc1C.Cc1ccc(C2C(C(=O)Nc3ccccc3C(=O)O)C2(F)F)cc1C.Cc1ccc(C2CC2C(=O)Nc2ccccc2C(=O)O)cc1C.Cc1ccc(C2CC2C(=O)Nc2ccccc2C(=O)O)cc1C.Cc1ccc(C2CC2C(=O)Nc2ccccc2C(=O)O)cc1C.Cc1ccc(C2CC2C(=O)Nc2cnccc2C(=O)O)cc1C.Cc1ccc(C2CC2C(=O)Nc2ncncc2C(=O)O)cc1C
• InChI: InChI=1S/C22H21NO4.C19H17F2NO3.3C19H19NO3.C18H18N2O3.C17H17N3O3/c1-4-11-27-20-12-15(10-9-14(20)2)17-13-18(17)21(24)23(3)19-8-6-5-7-16(19)22(25)26;1-10-7-8-12(9-11(10)2)15-16(19(15,20)21)17(23)22-14-6-4-3-5-13(14)18(24)25;3*1-11-7-8-13(9-12(11)2)15-10-16(15)18(21)20-17-6-4-3-5-14(17)19(22)23;1-10-3-4-12(7-11(10)2)14-8-15(14)17(21)20-16-9-19-6-5-13(16)18(22)23;1-9-3-4-11(5-10(9)2)12-6-13(12)16(21)20-15-14(17(22)23)7-18-8-19-15/h1,5-10,12,17-18H,11,13H2,2-3H3,(H,25,26);3-9,15-16H,1-2H3,(H,22,23)(H,24,25);3*3-9,15-16H,10H2,1-2H3,(H,20,21)(H,22,23);3-7,9,14-15H,8H2,1-2H3,(H,20,21)(H,22,23);3-5,7-8,12-13H,6H2,1-2H3,(H,22,23)(H,18,19,20,21)
• InChIKey: RPECHZZVAFVNQL-UHFFFAOYSA-N
• XLogP: 24.36
• TPSA: 503.91 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2258.55
LogP ≤ 5	24.36
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid?

The IUPAC name of tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid (CID 160689068) is tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid.

What is the SMILES notation for tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid?

The canonical SMILES for tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid is C#CCOc1cc(C2CC2C(=O)N(C)c2ccccc2C(=O)O)ccc1C.Cc1ccc(C2C(C(=O)Nc3ccccc3C(=O)O)C2(F)F)cc1C.Cc1ccc(C2CC2C(=O)Nc2ccccc2C(=O)O)cc1C.Cc1ccc(C2CC2C(=O)Nc2ccccc2C(=O)O)cc1C.Cc1ccc(C2CC2C(=O)Nc2ccccc2C(=O)O)cc1C.Cc1ccc(C2CC2C(=O)Nc2cnccc2C(=O)O)cc1C.Cc1ccc(C2CC2C(=O)Nc2ncncc2C(=O)O)cc1C.

What is the InChIKey of tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid?

The InChIKey is RPECHZZVAFVNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4.C19H17F2NO3.3C19H19NO3.C18H18N2O3.C17H17N3O3/c1-4-11-27-20-12-15(10-9-14(20)2)17-13-18(17)21(24)23(3)19-8-6-5-7-16(19)22(25)26;1-10-7-8-12(9-11(10)2)15-16(19(15,20)21)17(23)22-14-6-4-3-5-13(14)18(24)25;3*1-11-7-8-13(9-12(11)2)15-10-16(15)18(21)20-17-6-4-3-5-14(17)19(22)23;1-10-3-4-12(7-11(10)2)14-8-15(14)17(21)20-16-9-19-6-5-13(16)18(22)23;1-9-3-4-11(5-10(9)2)12-6-13(12)16(21)20-15-14(17(22)23)7-18-8-19-15/h1,5-10,12,17-18H,11,13H2,2-3H3,(H,25,26);3-9,15-16H,1-2H3,(H,22,23)(H,24,25);3*3-9,15-16H,10H2,1-2H3,(H,20,21)(H,22,23);3-7,9,14-15H,8H2,1-2H3,(H,20,21)(H,22,23);3-5,7-8,12-13H,6H2,1-2H3,(H,22,23)(H,18,19,20,21).

What are the key properties of tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid?

tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 2258.55 g/mol, XLogP of 24.36, 30 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]benzoic acid);3-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyridine-4-carboxylic acid;4-[[2-(3,4-dimethylphenyl)cyclopropanecarbonyl]amino]pyrimidine-5-carboxylic acid;2-[[3-(3,4-dimethylphenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzoic acid;2-[methyl-[2-(4-methyl-3-prop-2-ynoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 160689068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).