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

C47H42ClF6N9O6 — CID 167600994

About 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-morpholin-4-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-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine (PubChem CID 167600994) has the molecular formula C47H42ClF6N9O6 and a molecular weight of 978.35 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-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-morpholin-4-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-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
• PubChem CID: 167600994
• Molecular Formula: C47H42ClF6N9O6
• Molecular Weight: 978.35 g/mol
• Exact Mass: 977.29
• IUPAC Name: 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
• SMILES: Cc1oncc1C(=O)Cc1ccc2nc(-c3cc(N4CCOCC4)cc(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl.Nc1ccc2nc(-c3cc(N4CCOCC4)cc(C(F)(F)F)c3)[nH]c2c1
• InChI: InChI=1S/C24H21F3N4O3.C18H17F3N4O.C5H4ClNO2/c1-14-19(13-28-34-14)22(32)9-15-2-3-20-21(8-15)30-23(29-20)16-10-17(24(25,26)27)12-18(11-16)31-4-6-33-7-5-31;19-18(20,21)12-7-11(8-14(9-12)25-3-5-26-6-4-25)17-23-15-2-1-13(22)10-16(15)24-17;1-3-4(5(6)8)2-7-9-3/h2-3,8,10-13H,4-7,9H2,1H3,(H,29,30);1-2,7-10H,3-6,22H2,(H,23,24);2H,1H3
• InChIKey: JSUIQTUZOLNGJK-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 194.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.35
LogP ≤ 5	9.84
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-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-morpholin-4-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-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine (CID 167600994) is 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-morpholin-4-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-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-morpholin-4-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-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine is Cc1oncc1C(=O)Cc1ccc2nc(-c3cc(N4CCOCC4)cc(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl.Nc1ccc2nc(-c3cc(N4CCOCC4)cc(C(F)(F)F)c3)[nH]c2c1.

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

The InChIKey is JSUIQTUZOLNGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3.C18H17F3N4O.C5H4ClNO2/c1-14-19(13-28-34-14)22(32)9-15-2-3-20-21(8-15)30-23(29-20)16-10-17(24(25,26)27)12-18(11-16)31-4-6-33-7-5-31;19-18(20,21)12-7-11(8-14(9-12)25-3-5-26-6-4-25)17-23-15-2-1-13(22)10-16(15)24-17;1-3-4(5(6)8)2-7-9-3/h2-3,8,10-13H,4-7,9H2,1H3,(H,29,30);1-2,7-10H,3-6,22H2,(H,23,24);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-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-morpholin-4-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-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine has a molecular weight of 978.35 g/mol, XLogP of 9.84, 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-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 167600994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).