3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid

C28H28F3N5O6S — CID 44528506

About 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid

3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid (PubChem CID 44528506) has the molecular formula C28H28F3N5O6S and a molecular weight of 619.62 g/mol. Its IUPAC name is 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid.

Molecular Properties

• Compound Name: 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid
• PubChem CID: 44528506
• Molecular Formula: C28H28F3N5O6S
• Molecular Weight: 619.62 g/mol
• Exact Mass: 619.17
• IUPAC Name: 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid
• SMILES: NC(=O)c1sc(-n2cnc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1OCc1ccccc1C(F)(F)F.O=CO
• InChI: InChI=1S/C27H26F3N5O4S.CH2O2/c28-27(29,30)19-4-2-1-3-18(19)15-39-22-14-23(40-24(22)25(31)36)35-16-33-20-6-5-17(13-21(20)35)26(37)32-7-8-34-9-11-38-12-10-34;2-1-3/h1-6,13-14,16H,7-12,15H2,(H2,31,36)(H,32,37);1H,(H,2,3)
• InChIKey: JXJHXDAZCJHTKN-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 149.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid?

The IUPAC name of 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid (CID 44528506) is 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid.

What is the SMILES notation for 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid?

The canonical SMILES for 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid is NC(=O)c1sc(-n2cnc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1OCc1ccccc1C(F)(F)F.O=CO.

What is the InChIKey of 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid?

The InChIKey is JXJHXDAZCJHTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4S.CH2O2/c28-27(29,30)19-4-2-1-3-18(19)15-39-22-14-23(40-24(22)25(31)36)35-16-33-20-6-5-17(13-21(20)35)26(37)32-7-8-34-9-11-38-12-10-34;2-1-3/h1-6,13-14,16H,7-12,15H2,(H2,31,36)(H,32,37);1H,(H,2,3).

What are the key properties of 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid?

3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid has a molecular weight of 619.62 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-N-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide;formic acid is sourced from PubChem (CID 44528506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).