4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one

C22H19F5N4O3S — CID 58397415

About 4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one

4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (PubChem CID 58397415) has the molecular formula C22H19F5N4O3S and a molecular weight of 514.48 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
• PubChem CID: 58397415
• Molecular Formula: C22H19F5N4O3S
• Molecular Weight: 514.48 g/mol
• Exact Mass: 514.11
• IUPAC Name: 4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
• SMILES: Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCCOCC(F)F)ccc21
• InChI: InChI=1S/C22H19F5N4O3S/c1-31-16-7-4-12(17(32)3-2-8-33-11-19(23)24)9-15(16)28-20(31)30-21-29-14-6-5-13(10-18(14)35-21)34-22(25,26)27/h4-7,9-10,19H,2-3,8,11H2,1H3,(H,28,29,30)
• InChIKey: TVCPOSUEVCEDCD-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.48
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?

The IUPAC name of 4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (CID 58397415) is 4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.

What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?

The canonical SMILES for 4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCCOCC(F)F)ccc21.

What is the InChIKey of 4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?

The InChIKey is TVCPOSUEVCEDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O3S/c1-31-16-7-4-12(17(32)3-2-8-33-11-19(23)24)9-15(16)28-20(31)30-21-29-14-6-5-13(10-18(14)35-21)34-22(25,26)27/h4-7,9-10,19H,2-3,8,11H2,1H3,(H,28,29,30).

What are the key properties of 4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?

4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one has a molecular weight of 514.48 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-difluoroethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is sourced from PubChem (CID 58397415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).