5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide

C28H29F3N4O2S — CID 71206824

About 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide

5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide (PubChem CID 71206824) has the molecular formula C28H29F3N4O2S and a molecular weight of 542.63 g/mol. Its IUPAC name is 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide
• PubChem CID: 71206824
• Molecular Formula: C28H29F3N4O2S
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.20
• IUPAC Name: 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide
• SMILES: CC(Cc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H29F3N4O2S/c1-17(21-5-3-4-6-22(21)28(29,30)31)13-18-14-25(38-26(18)27(32)36)35-16-33-23-8-7-20(15-24(23)35)37-19-9-11-34(2)12-10-19/h3-8,14-17,19H,9-13H2,1-2H3,(H2,32,36)
• InChIKey: LRFFMWZCCFGAKI-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 73.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide?

The IUPAC name of 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide (CID 71206824) is 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide is CC(Cc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F.

What is the InChIKey of 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide?

The InChIKey is LRFFMWZCCFGAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2S/c1-17(21-5-3-4-6-22(21)28(29,30)31)13-18-14-25(38-26(18)27(32)36)35-16-33-23-8-7-20(15-24(23)35)37-19-9-11-34(2)12-10-19/h3-8,14-17,19H,9-13H2,1-2H3,(H2,32,36).

What are the key properties of 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide?

5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 71206824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).