2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(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 167661037

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESCCN1CCN(Cc2ccc(-c3nc4ccc(CC(=O)c5cnoc5C)cc4[nH]3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(-c3nc4ccc(N)cc4[nH]3)cc2C(F)(F)F)CC1.Cc1oncc1C(=O)Cl
InChIInChI=1S/C27H28F3N5O2.C21H24F3N5.C5H4ClNO2/c1-3-34-8-10-35(11-9-34)16-20-6-5-19(14-22(20)27(28,29)30)26-32-23-7-4-18(12-24(23)33-26)13-25(36)21-15-31-37-17(21)2;1-2-28-7-9-29(10-8-28)13-15-4-3-14(11-17(15)21(22,23)24)20-26-18-6-5-16(25)12-19(18)27-20;1-3-4(5(6)8)2-7-9-3/h4-7,12,14-15H,3,8-11,13,16H2,1-2H3,(H,32,33);3-6,11-12H,2,7-10,13,25H2,1H3,(H,26,27);2H,1H3
InChIKeyRYQYPYWHYLDUQY-UHFFFAOYSA-N
MW1060.54 g/mol
LogP10.44
Rot. Bonds12

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

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(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 167661037) has the molecular formula C53H56ClF6N11O4 and a molecular weight of 1060.54 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride
PubChem CID167661037
Molecular FormulaC53H56ClF6N11O4
Molecular Weight1060.54 g/mol
Exact Mass1059.41
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESCCN1CCN(Cc2ccc(-c3nc4ccc(CC(=O)c5cnoc5C)cc4[nH]3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(-c3nc4ccc(N)cc4[nH]3)cc2C(F)(F)F)CC1.Cc1oncc1C(=O)Cl
InChIInChI=1S/C27H28F3N5O2.C21H24F3N5.C5H4ClNO2/c1-3-34-8-10-35(11-9-34)16-20-6-5-19(14-22(20)27(28,29)30)26-32-23-7-4-18(12-24(23)33-26)13-25(36)21-15-31-37-17(21)2;1-2-28-7-9-29(10-8-28)13-15-4-3-14(11-17(15)21(22,23)24)20-26-18-6-5-16(25)12-19(18)27-20;1-3-4(5(6)8)2-7-9-3/h4-7,12,14-15H,3,8-11,13,16H2,1-2H3,(H,32,33);3-6,11-12H,2,7-10,13,25H2,1H3,(H,26,27);2H,1H3
InChIKeyRYQYPYWHYLDUQY-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride (CID 167661037) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(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(Cc2ccc(-c3nc4ccc(CC(=O)c5cnoc5C)cc4[nH]3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(-c3nc4ccc(N)cc4[nH]3)cc2C(F)(F)F)CC1.Cc1oncc1C(=O)Cl.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(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 RYQYPYWHYLDUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2.C21H24F3N5.C5H4ClNO2/c1-3-34-8-10-35(11-9-34)16-20-6-5-19(14-22(20)27(28,29)30)26-32-23-7-4-18(12-24(23)33-26)13-25(36)21-15-31-37-17(21)2;1-2-28-7-9-29(10-8-28)13-15-4-3-14(11-17(15)21(22,23)24)20-26-18-6-5-16(25)12-19(18)27-20;1-3-4(5(6)8)2-7-9-3/h4-7,12,14-15H,3,8-11,13,16H2,1-2H3,(H,32,33);3-6,11-12H,2,7-10,13,25H2,1H3,(H,26,27);2H,1H3.
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(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 167661037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).