2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

C186H174F4N22O23 — CID 160579724

About 2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 160579724) has the molecular formula C186H174F4N22O23 and a molecular weight of 3161.56 g/mol. Its IUPAC name is 2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
• PubChem CID: 160579724
• Molecular Formula: C186H174F4N22O23
• Molecular Weight: 3161.56 g/mol
• Exact Mass: 3159.31
• IUPAC Name: 2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
• SMILES: Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4cccc(NC(=O)C5CCCN5)c4)c(F)c3F)[nH]c2c1.Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(C(=O)NC5CCNCC5)cc4)cc3)[nH]c2c1.Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(NC(=O)C5CCCC5)cc4)cc3)[nH]c2c1.Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(NC(=O)C5CCNCC5)cc4)cc3)[nH]c2c1.Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCCCN5CCCCC5)cc4)cc3)[nH]c2c1.Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCCCN5CCOCC5)cc4)cc3)[nH]c2c1.Cc1cc2c(c(C(=O)O)c1)CC(c1ccc(-c3ccc(O)c(O)c3)cc1)=N2
• InChI: InChI=1S/C29H31N3O3.C28H29N3O4.2C27H26N4O3.C27H25N3O3.C26H20F4N4O3.C22H17NO4/c1-20-18-25(29(33)34)27-26(19-20)30-28(31-27)23-8-6-21(7-9-23)22-10-12-24(13-11-22)35-17-5-16-32-14-3-2-4-15-32;1-19-17-24(28(32)33)26-25(18-19)29-27(30-26)22-5-3-20(4-6-22)21-7-9-23(10-8-21)35-14-2-11-31-12-15-34-16-13-31;1-16-14-22(27(33)34)24-23(15-16)30-25(31-24)19-6-2-17(3-7-19)18-4-8-20(9-5-18)26(32)29-21-10-12-28-13-11-21;1-16-14-22(27(33)34)24-23(15-16)30-25(31-24)19-4-2-17(3-5-19)18-6-8-21(9-7-18)29-26(32)20-10-12-28-13-11-20;1-16-14-22(27(32)33)24-23(15-16)29-25(30-24)19-8-6-17(7-9-19)18-10-12-21(13-11-18)28-26(31)20-4-2-3-5-20;1-11-8-14(26(36)37)23-16(9-11)33-24(34-23)18-21(29)19(27)17(20(28)22(18)30)12-4-2-5-13(10-12)32-25(35)15-6-3-7-31-15;1-12-8-17(22(26)27)16-11-18(23-19(16)9-12)14-4-2-13(3-5-14)15-6-7-20(24)21(25)10-15/h6-13,18-19H,2-5,14-17H2,1H3,(H,30,31)(H,33,34);3-10,17-18H,2,11-16H2,1H3,(H,29,30)(H,32,33);2-9,14-15,21,28H,10-13H2,1H3,(H,29,32)(H,30,31)(H,33,34);2-9,14-15,20,28H,10-13H2,1H3,(H,29,32)(H,30,31)(H,33,34);6-15,20H,2-5H2,1H3,(H,28,31)(H,29,30)(H,32,33);2,4-5,8-10,15,31H,3,6-7H2,1H3,(H,32,35)(H,33,34)(H,36,37);2-10,24-25H,11H2,1H3,(H,26,27)
• InChIKey: RBPSKPHJYOXAFK-UHFFFAOYSA-N
• XLogP: 36.02
• TPSA: 672.66 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 28
• Rotatable Bonds: 39
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3161.56
LogP ≤ 5	36.02
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

The IUPAC name of 2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (CID 160579724) is 2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

The canonical SMILES for 2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4cccc(NC(=O)C5CCCN5)c4)c(F)c3F)[nH]c2c1.Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(C(=O)NC5CCNCC5)cc4)cc3)[nH]c2c1.Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(NC(=O)C5CCCC5)cc4)cc3)[nH]c2c1.Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(NC(=O)C5CCNCC5)cc4)cc3)[nH]c2c1.Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCCCN5CCCCC5)cc4)cc3)[nH]c2c1.Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCCCN5CCOCC5)cc4)cc3)[nH]c2c1.Cc1cc2c(c(C(=O)O)c1)CC(c1ccc(-c3ccc(O)c(O)c3)cc1)=N2.

What is the InChIKey of 2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

The InChIKey is RBPSKPHJYOXAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3.C28H29N3O4.2C27H26N4O3.C27H25N3O3.C26H20F4N4O3.C22H17NO4/c1-20-18-25(29(33)34)27-26(19-20)30-28(31-27)23-8-6-21(7-9-23)22-10-12-24(13-11-22)35-17-5-16-32-14-3-2-4-15-32;1-19-17-24(28(32)33)26-25(18-19)29-27(30-26)22-5-3-20(4-6-22)21-7-9-23(10-8-21)35-14-2-11-31-12-15-34-16-13-31;1-16-14-22(27(33)34)24-23(15-16)30-25(31-24)19-6-2-17(3-7-19)18-4-8-20(9-5-18)26(32)29-21-10-12-28-13-11-21;1-16-14-22(27(33)34)24-23(15-16)30-25(31-24)19-4-2-17(3-5-19)18-6-8-21(9-7-18)29-26(32)20-10-12-28-13-11-20;1-16-14-22(27(32)33)24-23(15-16)29-25(30-24)19-8-6-17(7-9-19)18-10-12-21(13-11-18)28-26(31)20-4-2-3-5-20;1-11-8-14(26(36)37)23-16(9-11)33-24(34-23)18-21(29)19(27)17(20(28)22(18)30)12-4-2-5-13(10-12)32-25(35)15-6-3-7-31-15;1-12-8-17(22(26)27)16-11-18(23-19(16)9-12)14-4-2-13(3-5-14)15-6-7-20(24)21(25)10-15/h6-13,18-19H,2-5,14-17H2,1H3,(H,30,31)(H,33,34);3-10,17-18H,2,11-16H2,1H3,(H,29,30)(H,32,33);2-9,14-15,21,28H,10-13H2,1H3,(H,29,32)(H,30,31)(H,33,34);2-9,14-15,20,28H,10-13H2,1H3,(H,29,32)(H,30,31)(H,33,34);6-15,20H,2-5H2,1H3,(H,28,31)(H,29,30)(H,32,33);2,4-5,8-10,15,31H,3,6-7H2,1H3,(H,32,35)(H,33,34)(H,36,37);2-10,24-25H,11H2,1H3,(H,26,27).

What are the key properties of 2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 3161.56 g/mol, XLogP of 36.02, 39 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(cyclopentanecarbonylamino)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid;2-[4-(3,4-dihydroxyphenyl)phenyl]-6-methyl-3H-indole-4-carboxylic acid;6-methyl-2-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidine-4-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(piperidin-4-ylcarbamoyl)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;6-methyl-2-[2,3,5,6-tetrafluoro-4-[3-(pyrrolidine-2-carbonylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 160579724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).