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

C81H69F15N10O8 — CID 158528362

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

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]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;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 158528362) has the molecular formula C81H69F15N10O8 and a molecular weight of 1595.47 g/mol. Its IUPAC name is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]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;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]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;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 158528362
• Molecular Formula: C81H69F15N10O8
• Molecular Weight: 1595.47 g/mol
• Exact Mass: 1594.51
• IUPAC Name: 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]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;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic 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.Cn1cnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCCCC5)c4)c(F)c3F)cc(C(=O)O)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H24F4N4O2.C27H23F4N3O2.C25H21F4N3O2.C2HF3O2/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;1-33-14-32-19-12-17(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;1-12(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;3-2(4,5)1(6)7/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,36,37);5-7,10-12,14H,2-4,8-9,13H2,1H3,(H,35,36);4-9,11-12,30H,10H2,1-3H3,(H,33,34);(H,6,7)
• InChIKey: QEFUZOKMQVCIQO-UHFFFAOYSA-N
• XLogP: 17.35
• TPSA: 224.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1595.47
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[(4-methylpiperazin-1-yl)methyl]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;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]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;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 158528362) is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]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;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]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;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic 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.Cn1cnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCCCC5)c4)c(F)c3F)cc(C(=O)O)c21.O=C(O)C(F)(F)F.

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

The InChIKey is QEFUZOKMQVCIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O2.C27H23F4N3O2.C25H21F4N3O2.C2HF3O2/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;1-33-14-32-19-12-17(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;1-12(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;3-2(4,5)1(6)7/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,36,37);5-7,10-12,14H,2-4,8-9,13H2,1H3,(H,35,36);4-9,11-12,30H,10H2,1-3H3,(H,33,34);(H,6,7).

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

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]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;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1595.47 g/mol, XLogP of 17.35, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(4-methylpiperazin-1-yl)methyl]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;3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158528362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).