3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid

C101H84F16N14O8 — CID 157098173

About 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid (PubChem CID 157098173) has the molecular formula C101H84F16N14O8 and a molecular weight of 1925.84 g/mol. Its IUPAC name is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid
• PubChem CID: 157098173
• Molecular Formula: C101H84F16N14O8
• Molecular Weight: 1925.84 g/mol
• Exact Mass: 1924.63
• IUPAC Name: 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid
• SMILES: CC(C)NCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)ncn4C)c(F)c2F)c1.CN1CCN(Cc2cccc(-c3c(F)c(F)c(-c4cc(C(=O)O)c5c(c4)ncn5C)c(F)c3F)c2)CC1.CNCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)ncn4C)c(F)c2F)c1.Cn1nc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCCCC5)c4)c(F)c3F)cc(C(=O)O)c2n1
• InChI: InChI=1S/C27H24F4N4O2.C26H22F4N4O2.C25H21F4N3O2.C23H17F4N3O2/c1-33-6-8-35(9-7-33)13-15-4-3-5-16(10-15)20-22(28)24(30)21(25(31)23(20)29)17-11-18(27(36)37)26-19(12-17)32-14-34(26)2;1-33-31-18-12-16(11-17(26(35)36)25(18)32-33)20-23(29)21(27)19(22(28)24(20)30)15-7-5-6-14(10-15)13-34-8-3-2-4-9-34;1-12(2)30-10-13-5-4-6-14(7-13)18-20(26)22(28)19(23(29)21(18)27)15-8-16(25(33)34)24-17(9-15)31-11-32(24)3;1-28-9-11-4-3-5-12(6-11)16-18(24)20(26)17(21(27)19(16)25)13-7-14(23(31)32)22-15(8-13)29-10-30(22)2/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,36,37);5-7,10-12H,2-4,8-9,13H2,1H3,(H,35,36);4-9,11-12,30H,10H2,1-3H3,(H,33,34);3-8,10,28H,9H2,1-2H3,(H,31,32)
• InChIKey: AFLITRDGCHGZPR-UHFFFAOYSA-N
• XLogP: 20.99
• TPSA: 267.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1925.84
LogP ≤ 5	20.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid?

The IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid (CID 157098173) is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid.

What is the SMILES notation for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid?

The canonical SMILES for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid is CC(C)NCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)ncn4C)c(F)c2F)c1.CN1CCN(Cc2cccc(-c3c(F)c(F)c(-c4cc(C(=O)O)c5c(c4)ncn5C)c(F)c3F)c2)CC1.CNCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)ncn4C)c(F)c2F)c1.Cn1nc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCCCC5)c4)c(F)c3F)cc(C(=O)O)c2n1.

What is the InChIKey of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid?

The InChIKey is AFLITRDGCHGZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O2.C26H22F4N4O2.C25H21F4N3O2.C23H17F4N3O2/c1-33-6-8-35(9-7-33)13-15-4-3-5-16(10-15)20-22(28)24(30)21(25(31)23(20)29)17-11-18(27(36)37)26-19(12-17)32-14-34(26)2;1-33-31-18-12-16(11-17(26(35)36)25(18)32-33)20-23(29)21(27)19(22(28)24(20)30)15-7-5-6-14(10-15)13-34-8-3-2-4-9-34;1-12(2)30-10-13-5-4-6-14(7-13)18-20(26)22(28)19(23(29)21(18)27)15-8-16(25(33)34)24-17(9-15)31-11-32(24)3;1-28-9-11-4-3-5-12(6-11)16-18(24)20(26)17(21(27)19(16)25)13-7-14(23(31)32)22-15(8-13)29-10-30(22)2/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,36,37);5-7,10-12H,2-4,8-9,13H2,1H3,(H,35,36);4-9,11-12,30H,10H2,1-3H3,(H,33,34);3-8,10,28H,9H2,1-2H3,(H,31,32).

What are the key properties of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid?

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid has a molecular weight of 1925.84 g/mol, XLogP of 20.99, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 157098173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).