6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C104H89F11N12O13 — CID 158891665

About 6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 158891665) has the molecular formula C104H89F11N12O13 and a molecular weight of 1923.90 g/mol. Its IUPAC name is 6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 158891665
• Molecular Formula: C104H89F11N12O13
• Molecular Weight: 1923.90 g/mol
• Exact Mass: 1922.65
• IUPAC Name: 6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)Nc1cccc(-c2ccc(-c3cc(C(=O)O)c4c(c3)ncn4C)cc2)c1.Cn1cnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCCCC5)c4)c(F)c3F)cc(C(=O)O)c21.Cn1cnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCOCC5)c4)c(F)c3F)cc(C(=O)O)c21.Cn1cnc2cc(-c3ccc(-c4ccc(CN5CCOCC5)cc4)cc3)cc(C(=O)O)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H23F4N3O2.C26H21F4N3O3.C26H25N3O3.C23H19N3O3.C2HF3O2/c1-33-14-32-19-12-17(11-18(26(19)33)27(35)36)21-24(30)22(28)20(23(29)25(21)31)16-7-5-6-15(10-16)13-34-8-3-2-4-9-34;1-32-13-31-18-11-16(10-17(25(18)32)26(34)35)20-23(29)21(27)19(22(28)24(20)30)15-4-2-3-14(9-15)12-33-5-7-36-8-6-33;1-28-17-27-24-15-22(14-23(25(24)28)26(30)31)21-8-6-20(7-9-21)19-4-2-18(3-5-19)16-29-10-12-32-13-11-29;1-14(27)25-19-5-3-4-17(10-19)15-6-8-16(9-7-15)18-11-20(23(28)29)22-21(12-18)24-13-26(22)2;3-2(4,5)1(6)7/h5-7,10-12,14H,2-4,8-9,13H2,1H3,(H,35,36);2-4,9-11,13H,5-8,12H2,1H3,(H,34,35);2-9,14-15,17H,10-13,16H2,1H3,(H,30,31);3-13H,1-2H3,(H,25,27)(H,28,29);(H,6,7)
• InChIKey: PCIMWZFSVPHEDV-UHFFFAOYSA-N
• XLogP: 20.78
• TPSA: 315.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1923.90
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 158891665) is 6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is CC(=O)Nc1cccc(-c2ccc(-c3cc(C(=O)O)c4c(c3)ncn4C)cc2)c1.Cn1cnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCCCC5)c4)c(F)c3F)cc(C(=O)O)c21.Cn1cnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCOCC5)c4)c(F)c3F)cc(C(=O)O)c21.Cn1cnc2cc(-c3ccc(-c4ccc(CN5CCOCC5)cc4)cc3)cc(C(=O)O)c21.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is PCIMWZFSVPHEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O2.C26H21F4N3O3.C26H25N3O3.C23H19N3O3.C2HF3O2/c1-33-14-32-19-12-17(11-18(26(19)33)27(35)36)21-24(30)22(28)20(23(29)25(21)31)16-7-5-6-15(10-16)13-34-8-3-2-4-9-34;1-32-13-31-18-11-16(10-17(25(18)32)26(34)35)20-23(29)21(27)19(22(28)24(20)30)15-4-2-3-14(9-15)12-33-5-7-36-8-6-33;1-28-17-27-24-15-22(14-23(25(24)28)26(30)31)21-8-6-20(7-9-21)19-4-2-18(3-5-19)16-29-10-12-32-13-11-29;1-14(27)25-19-5-3-4-17(10-19)15-6-8-16(9-7-15)18-11-20(23(28)29)22-21(12-18)24-13-26(22)2;3-2(4,5)1(6)7/h5-7,10-12,14H,2-4,8-9,13H2,1H3,(H,35,36);2-4,9-11,13H,5-8,12H2,1H3,(H,34,35);2-9,14-15,17H,10-13,16H2,1H3,(H,30,31);3-13H,1-2H3,(H,25,27)(H,28,29);(H,6,7).

What are the key properties of 6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1923.90 g/mol, XLogP of 20.78, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(3-acetamidophenyl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;3-methyl-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158891665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).