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

C51H50ClF6N9O6 — CID 167603033

IUPAC5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
SMILESCN1CCC(Oc2cc(-c3nc4ccc(N)cc4[nH]3)cc(C(F)(F)F)c2)CC1.Cc1oncc1C(=O)Cc1ccc2nc(-c3cc(OC4CCN(C)CC4)cc(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl
InChIInChI=1S/C26H25F3N4O3.C20H21F3N4O.C5H4ClNO2/c1-15-21(14-30-36-15)24(34)10-16-3-4-22-23(9-16)32-25(31-22)17-11-18(26(27,28)29)13-20(12-17)35-19-5-7-33(2)8-6-19;1-27-6-4-15(5-7-27)28-16-9-12(8-13(10-16)20(21,22)23)19-25-17-3-2-14(24)11-18(17)26-19;1-3-4(5(6)8)2-7-9-3/h3-4,9,11-14,19H,5-8,10H2,1-2H3,(H,31,32);2-3,8-11,15H,4-7,24H2,1H3,(H,25,26);2H,1H3
InChIKeyJZLXPHFMBWSRCR-UHFFFAOYSA-N
MW1034.46 g/mol
LogP11.11
Rot. Bonds10

About 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine (PubChem CID 167603033) has the molecular formula C51H50ClF6N9O6 and a molecular weight of 1034.46 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-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
PubChem CID167603033
Molecular FormulaC51H50ClF6N9O6
Molecular Weight1034.46 g/mol
Exact Mass1033.35
IUPAC Name5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
SMILESCN1CCC(Oc2cc(-c3nc4ccc(N)cc4[nH]3)cc(C(F)(F)F)c2)CC1.Cc1oncc1C(=O)Cc1ccc2nc(-c3cc(OC4CCN(C)CC4)cc(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl
InChIInChI=1S/C26H25F3N4O3.C20H21F3N4O.C5H4ClNO2/c1-15-21(14-30-36-15)24(34)10-16-3-4-22-23(9-16)32-25(31-22)17-11-18(26(27,28)29)13-20(12-17)35-19-5-7-33(2)8-6-19;1-27-6-4-15(5-7-27)28-16-9-12(8-13(10-16)20(21,22)23)19-25-17-3-2-14(24)11-18(17)26-19;1-3-4(5(6)8)2-7-9-3/h3-4,9,11-14,19H,5-8,10H2,1-2H3,(H,31,32);2-3,8-11,15H,4-7,24H2,1H3,(H,25,26);2H,1H3
InChIKeyJZLXPHFMBWSRCR-UHFFFAOYSA-N
XLogP11.11
TPSA194.52 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.46
LogP ≤ 511.11
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 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine (CID 167603033) is 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine is CN1CCC(Oc2cc(-c3nc4ccc(N)cc4[nH]3)cc(C(F)(F)F)c2)CC1.Cc1oncc1C(=O)Cc1ccc2nc(-c3cc(OC4CCN(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-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine?
The InChIKey is JZLXPHFMBWSRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3.C20H21F3N4O.C5H4ClNO2/c1-15-21(14-30-36-15)24(34)10-16-3-4-22-23(9-16)32-25(31-22)17-11-18(26(27,28)29)13-20(12-17)35-19-5-7-33(2)8-6-19;1-27-6-4-15(5-7-27)28-16-9-12(8-13(10-16)20(21,22)23)19-25-17-3-2-14(24)11-18(17)26-19;1-3-4(5(6)8)2-7-9-3/h3-4,9,11-14,19H,5-8,10H2,1-2H3,(H,31,32);2-3,8-11,15H,4-7,24H2,1H3,(H,25,26);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-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine has a molecular weight of 1034.46 g/mol, XLogP of 11.11, 10 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-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 167603033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).