5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide

C26H27F3N4O4S — CID 143036587

About 5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide

5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide (PubChem CID 143036587) has the molecular formula C26H27F3N4O4S and a molecular weight of 548.59 g/mol. Its IUPAC name is 5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide
• PubChem CID: 143036587
• Molecular Formula: C26H27F3N4O4S
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.17
• IUPAC Name: 5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide
• SMILES: CN(C)CCCCOc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1O
• InChI: InChI=1S/C26H27F3N4O4S/c1-32(2)9-5-6-10-36-21-11-18-19(12-20(21)34)33(15-31-18)23-13-22(24(38-23)25(30)35)37-14-16-7-3-4-8-17(16)26(27,28)29/h3-4,7-8,11-13,15,34H,5-6,9-10,14H2,1-2H3,(H2,30,35)
• InChIKey: XCBXFCHXHNTLTN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
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 5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide?

The IUPAC name of 5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide (CID 143036587) is 5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide.

What is the SMILES notation for 5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide?

The canonical SMILES for 5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide is CN(C)CCCCOc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1O.

What is the InChIKey of 5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide?

The InChIKey is XCBXFCHXHNTLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4S/c1-32(2)9-5-6-10-36-21-11-18-19(12-20(21)34)33(15-31-18)23-13-22(24(38-23)25(30)35)37-14-16-7-3-4-8-17(16)26(27,28)29/h3-4,7-8,11-13,15,34H,5-6,9-10,14H2,1-2H3,(H2,30,35).

What are the key properties of 5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide?

5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-(dimethylamino)butoxy]-6-hydroxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide is sourced from PubChem (CID 143036587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).