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

C48H47ClF6N12O4 — CID 167646597

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

5-methyl-N-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]-1,2-oxazole-4-carboxamide;5-methyl-1,2-oxazole-4-carbonyl chloride;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-amine (PubChem CID 167646597) has the molecular formula C48H47ClF6N12O4 and a molecular weight of 1005.42 g/mol. Its IUPAC name is 5-methyl-N-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]-1,2-oxazole-4-carboxamide;5-methyl-1,2-oxazole-4-carbonyl chloride;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-amine.

Molecular Properties

• Compound Name: 5-methyl-N-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]-1,2-oxazole-4-carboxamide;5-methyl-1,2-oxazole-4-carbonyl chloride;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-amine
• PubChem CID: 167646597
• Molecular Formula: C48H47ClF6N12O4
• Molecular Weight: 1005.42 g/mol
• Exact Mass: 1004.34
• IUPAC Name: 5-methyl-N-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]-1,2-oxazole-4-carboxamide;5-methyl-1,2-oxazole-4-carbonyl chloride;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-amine
• SMILES: CN1CCN(c2cc(-c3nc4c(N)cccc4[nH]3)cc(C(F)(F)F)c2)CC1.Cc1oncc1C(=O)Cl.Cc1oncc1C(=O)Nc1cccc2[nH]c(-c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)nc12
• InChI: InChI=1S/C24H23F3N6O2.C19H20F3N5.C5H4ClNO2/c1-14-18(13-28-35-14)23(34)30-20-5-3-4-19-21(20)31-22(29-19)15-10-16(24(25,26)27)12-17(11-15)33-8-6-32(2)7-9-33;1-26-5-7-27(8-6-26)14-10-12(9-13(11-14)19(20,21)22)18-24-16-4-2-3-15(23)17(16)25-18;1-3-4(5(6)8)2-7-9-3/h3-5,10-13H,6-9H2,1-2H3,(H,29,31)(H,30,34);2-4,9-11H,5-8,23H2,1H3,(H,24,25);2H,1H3
• InChIKey: PYQYCAYDKCMGRP-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 194.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.42
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	4
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-N-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]-1,2-oxazole-4-carboxamide;5-methyl-1,2-oxazole-4-carbonyl chloride;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-amine?

The IUPAC name of 5-methyl-N-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]-1,2-oxazole-4-carboxamide;5-methyl-1,2-oxazole-4-carbonyl chloride;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-amine (CID 167646597) is 5-methyl-N-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]-1,2-oxazole-4-carboxamide;5-methyl-1,2-oxazole-4-carbonyl chloride;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-amine.

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

The canonical SMILES for 5-methyl-N-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]-1,2-oxazole-4-carboxamide;5-methyl-1,2-oxazole-4-carbonyl chloride;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-amine is CN1CCN(c2cc(-c3nc4c(N)cccc4[nH]3)cc(C(F)(F)F)c2)CC1.Cc1oncc1C(=O)Cl.Cc1oncc1C(=O)Nc1cccc2[nH]c(-c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)nc12.

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

The InChIKey is PYQYCAYDKCMGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2.C19H20F3N5.C5H4ClNO2/c1-14-18(13-28-35-14)23(34)30-20-5-3-4-19-21(20)31-22(29-19)15-10-16(24(25,26)27)12-17(11-15)33-8-6-32(2)7-9-33;1-26-5-7-27(8-6-26)14-10-12(9-13(11-14)19(20,21)22)18-24-16-4-2-3-15(23)17(16)25-18;1-3-4(5(6)8)2-7-9-3/h3-5,10-13H,6-9H2,1-2H3,(H,29,31)(H,30,34);2-4,9-11H,5-8,23H2,1H3,(H,24,25);2H,1H3.

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

5-methyl-N-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]-1,2-oxazole-4-carboxamide;5-methyl-1,2-oxazole-4-carbonyl chloride;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-amine has a molecular weight of 1005.42 g/mol, XLogP of 9.49, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]-1,2-oxazole-4-carboxamide;5-methyl-1,2-oxazole-4-carbonyl chloride;2-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-4-amine is sourced from PubChem (CID 167646597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).