1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one

C28H29F3N6O2 — CID 159056198

About 1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one

1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one (PubChem CID 159056198) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
• PubChem CID: 159056198
• Molecular Formula: C28H29F3N6O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: 1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
• SMILES: CN1CCN(CC(=O)Cc2cc(Oc3ccc4c(c3)nc(Nc3cccc(C(F)(F)F)c3)n4C)ccn2)CC1
• InChI: InChI=1S/C28H29F3N6O2/c1-35-10-12-37(13-11-35)18-22(38)15-21-16-24(8-9-32-21)39-23-6-7-26-25(17-23)34-27(36(26)2)33-20-5-3-4-19(14-20)28(29,30)31/h3-9,14,16-17H,10-13,15,18H2,1-2H3,(H,33,34)
• InChIKey: JXWRVJSJJTYHLV-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?

The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one (CID 159056198) is 1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one.

What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?

The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one is CN1CCN(CC(=O)Cc2cc(Oc3ccc4c(c3)nc(Nc3cccc(C(F)(F)F)c3)n4C)ccn2)CC1.

What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?

The InChIKey is JXWRVJSJJTYHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-35-10-12-37(13-11-35)18-22(38)15-21-16-24(8-9-32-21)39-23-6-7-26-25(17-23)34-27(36(26)2)33-20-5-3-4-19(14-20)28(29,30)31/h3-9,14,16-17H,10-13,15,18H2,1-2H3,(H,33,34).

What are the key properties of 1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?

1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one has a molecular weight of 538.57 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one is sourced from PubChem (CID 159056198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).