N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide

C25H24F3N3O4S — CID 154850899

About N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide

N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 154850899) has the molecular formula C25H24F3N3O4S and a molecular weight of 519.55 g/mol. Its IUPAC name is N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
• PubChem CID: 154850899
• Molecular Formula: C25H24F3N3O4S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.14
• IUPAC Name: N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
• SMILES: CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F
• InChI: InChI=1S/C25H24F3N3O4S/c1-3-30(13-16-6-9-21(22(11-16)34-2)35-14-18-5-4-10-36-18)23(32)17-7-8-20-19(12-17)29-24(33)31(20)15-25(26,27)28/h4-12H,3,13-15H2,1-2H3,(H,29,33)
• InChIKey: BYYMXBLUABAHSX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 76.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide (CID 154850899) is N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide is CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F.

What is the InChIKey of N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?

The InChIKey is BYYMXBLUABAHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4S/c1-3-30(13-16-6-9-21(22(11-16)34-2)35-14-18-5-4-10-36-18)23(32)17-7-8-20-19(12-17)29-24(33)31(20)15-25(26,27)28/h4-12H,3,13-15H2,1-2H3,(H,29,33).

What are the key properties of N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?

N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 519.55 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 154850899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).