5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine

C49H48ClF6N11O4 — CID 167550788

About 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine

5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine (PubChem CID 167550788) has the molecular formula C49H48ClF6N11O4 and a molecular weight of 1004.44 g/mol. Its IUPAC name is 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine.

Molecular Properties

• Compound Name: 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
• PubChem CID: 167550788
• Molecular Formula: C49H48ClF6N11O4
• Molecular Weight: 1004.44 g/mol
• Exact Mass: 1003.35
• IUPAC Name: 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
• SMILES: CN1CCN(c2cc(-c3nc4ccc(N)cc4[nH]3)cc(C(F)(F)F)c2)CC1.Cc1oncc1C(=O)Cc1ccc2nc(-c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl
• InChI: InChI=1S/C25H24F3N5O2.C19H20F3N5.C5H4ClNO2/c1-15-20(14-29-35-15)23(34)10-16-3-4-21-22(9-16)31-24(30-21)17-11-18(25(26,27)28)13-19(12-17)33-7-5-32(2)6-8-33;1-26-4-6-27(7-5-26)15-9-12(8-13(10-15)19(20,21)22)18-24-16-3-2-14(23)11-17(16)25-18;1-3-4(5(6)8)2-7-9-3/h3-4,9,11-14H,5-8,10H2,1-2H3,(H,30,31);2-3,8-11H,4-7,23H2,1H3,(H,24,25);2H,1H3
• InChIKey: CJIHTEVVLPZXFY-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 182.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.44
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine?

The IUPAC name of 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine (CID 167550788) is 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine.

What is the SMILES notation for 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine?

The canonical SMILES for 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine is CN1CCN(c2cc(-c3nc4ccc(N)cc4[nH]3)cc(C(F)(F)F)c2)CC1.Cc1oncc1C(=O)Cc1ccc2nc(-c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl.

What is the InChIKey of 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine?

The InChIKey is CJIHTEVVLPZXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2.C19H20F3N5.C5H4ClNO2/c1-15-20(14-29-35-15)23(34)10-16-3-4-21-22(9-16)31-24(30-21)17-11-18(25(26,27)28)13-19(12-17)33-7-5-32(2)6-8-33;1-26-4-6-27(7-5-26)15-9-12(8-13(10-15)19(20,21)22)18-24-16-3-2-14(23)11-17(16)25-18;1-3-4(5(6)8)2-7-9-3/h3-4,9,11-14H,5-8,10H2,1-2H3,(H,30,31);2-3,8-11H,4-7,23H2,1H3,(H,24,25);2H,1H3.

What are the key properties of 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine?

5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine has a molecular weight of 1004.44 g/mol, XLogP of 9.67, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 167550788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).