3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde

C46H47F3N8O5 — CID 160997669

About 3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde

3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 160997669) has the molecular formula C46H47F3N8O5 and a molecular weight of 848.93 g/mol. Its IUPAC name is 3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160997669
• Molecular Formula: C46H47F3N8O5
• Molecular Weight: 848.93 g/mol
• Exact Mass: 848.36
• IUPAC Name: 3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.COc1nccc(C)c1-c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.Cc1cc[nH]c(=O)c1-c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.O=CC(F)(F)F
• InChI: InChI=1S/C22H22N4O2.C21H20N4O2.C2HF3O.CH4/c1-11-7-8-23-22(27-4)18(11)16-9-15(19-12(2)26-28-13(19)3)10-17-20(16)25-21(24-17)14-5-6-14;1-10-6-7-22-21(26)17(10)15-8-14(18-11(2)25-27-12(18)3)9-16-19(15)24-20(23-16)13-4-5-13;3-2(4,5)1-6;/h7-10,14H,5-6H2,1-4H3,(H,24,25);6-9,13H,4-5H2,1-3H3,(H,22,26)(H,23,24);1H;1H4
• InChIKey: TVLPYEKJBILCCZ-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 181.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.93
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde (CID 160997669) is 3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde is C.COc1nccc(C)c1-c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.Cc1cc[nH]c(=O)c1-c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.O=CC(F)(F)F.

What is the InChIKey of 3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is TVLPYEKJBILCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2.C21H20N4O2.C2HF3O.CH4/c1-11-7-8-23-22(27-4)18(11)16-9-15(19-12(2)26-28-13(19)3)10-17-20(16)25-21(24-17)14-5-6-14;1-10-6-7-22-21(26)17(10)15-8-14(18-11(2)25-27-12(18)3)9-16-19(15)24-20(23-16)13-4-5-13;3-2(4,5)1-6;/h7-10,14H,5-6H2,1-4H3,(H,24,25);6-9,13H,4-5H2,1-3H3,(H,22,26)(H,23,24);1H;1H4.

What are the key properties of 3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde?

3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 848.93 g/mol, XLogP of 10.85, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methyl-1H-pyridin-2-one;4-[2-cyclopropyl-7-(2-methoxy-4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160997669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).