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

C53H56ClF6N11O4 — CID 167633539

IUPAC2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESCCN1CCN(Cc2cc(-c3nc4ccc(CC(=O)c5cnoc5C)cc4[nH]3)cc(C(F)(F)F)c2)CC1.CCN1CCN(Cc2cc(-c3nc4ccc(N)cc4[nH]3)cc(C(F)(F)F)c2)CC1.Cc1oncc1C(=O)Cl
InChIInChI=1S/C27H28F3N5O2.C21H24F3N5.C5H4ClNO2/c1-3-34-6-8-35(9-7-34)16-19-10-20(14-21(11-19)27(28,29)30)26-32-23-5-4-18(12-24(23)33-26)13-25(36)22-15-31-37-17(22)2;1-2-28-5-7-29(8-6-28)13-14-9-15(11-16(10-14)21(22,23)24)20-26-18-4-3-17(25)12-19(18)27-20;1-3-4(5(6)8)2-7-9-3/h4-5,10-12,14-15H,3,6-9,13,16H2,1-2H3,(H,32,33);3-4,9-12H,2,5-8,13,25H2,1H3,(H,26,27);2H,1H3
InChIKeyODLNOLBOSVFPQO-UHFFFAOYSA-N
MW1060.54 g/mol
LogP10.44
Rot. Bonds12

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

2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride (PubChem CID 167633539) has the molecular formula C53H56ClF6N11O4 and a molecular weight of 1060.54 g/mol. Its IUPAC name is 2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride
PubChem CID167633539
Molecular FormulaC53H56ClF6N11O4
Molecular Weight1060.54 g/mol
Exact Mass1059.41
IUPAC Name2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESCCN1CCN(Cc2cc(-c3nc4ccc(CC(=O)c5cnoc5C)cc4[nH]3)cc(C(F)(F)F)c2)CC1.CCN1CCN(Cc2cc(-c3nc4ccc(N)cc4[nH]3)cc(C(F)(F)F)c2)CC1.Cc1oncc1C(=O)Cl
InChIInChI=1S/C27H28F3N5O2.C21H24F3N5.C5H4ClNO2/c1-3-34-6-8-35(9-7-34)16-19-10-20(14-21(11-19)27(28,29)30)26-32-23-5-4-18(12-24(23)33-26)13-25(36)22-15-31-37-17(22)2;1-2-28-5-7-29(8-6-28)13-14-9-15(11-16(10-14)21(22,23)24)20-26-18-4-3-17(25)12-19(18)27-20;1-3-4(5(6)8)2-7-9-3/h4-5,10-12,14-15H,3,6-9,13,16H2,1-2H3,(H,32,33);3-4,9-12H,2,5-8,13,25H2,1H3,(H,26,27);2H,1H3
InChIKeyODLNOLBOSVFPQO-UHFFFAOYSA-N
XLogP10.44
TPSA182.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.54
LogP ≤ 510.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride (CID 167633539) is 2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride is CCN1CCN(Cc2cc(-c3nc4ccc(CC(=O)c5cnoc5C)cc4[nH]3)cc(C(F)(F)F)c2)CC1.CCN1CCN(Cc2cc(-c3nc4ccc(N)cc4[nH]3)cc(C(F)(F)F)c2)CC1.Cc1oncc1C(=O)Cl.
What is the InChIKey of 2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride?
The InChIKey is ODLNOLBOSVFPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2.C21H24F3N5.C5H4ClNO2/c1-3-34-6-8-35(9-7-34)16-19-10-20(14-21(11-19)27(28,29)30)26-32-23-5-4-18(12-24(23)33-26)13-25(36)22-15-31-37-17(22)2;1-2-28-5-7-29(8-6-28)13-14-9-15(11-16(10-14)21(22,23)24)20-26-18-4-3-17(25)12-19(18)27-20;1-3-4(5(6)8)2-7-9-3/h4-5,10-12,14-15H,3,6-9,13,16H2,1-2H3,(H,32,33);3-4,9-12H,2,5-8,13,25H2,1H3,(H,26,27);2H,1H3.
What are the key properties of 2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride?
2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride has a molecular weight of 1060.54 g/mol, XLogP of 10.44, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 167633539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).