5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

C28H29F3N4O3S — CID 44573303

About 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (PubChem CID 44573303) has the molecular formula C28H29F3N4O3S and a molecular weight of 558.63 g/mol. Its IUPAC name is 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
• PubChem CID: 44573303
• Molecular Formula: C28H29F3N4O3S
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.19
• IUPAC Name: 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
• SMILES: C[C@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H29F3N4O3S/c1-17(20-5-3-4-6-21(20)28(29,30)31)38-24-14-25(39-26(24)27(32)36)35-16-33-22-8-7-19(13-23(22)35)37-15-18-9-11-34(2)12-10-18/h3-8,13-14,16-18H,9-12,15H2,1-2H3,(H2,32,36)/t17-/m0/s1
• InChIKey: OPJOIUDMJCRLNO-KRWDZBQOSA-N
• XLogP: 6.07
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (CID 44573303) is 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.

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

The canonical SMILES for 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is C[C@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F.

What is the InChIKey of 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?

The InChIKey is OPJOIUDMJCRLNO-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H29F3N4O3S/c1-17(20-5-3-4-6-21(20)28(29,30)31)38-24-14-25(39-26(24)27(32)36)35-16-33-22-8-7-19(13-23(22)35)37-15-18-9-11-34(2)12-10-18/h3-8,13-14,16-18H,9-12,15H2,1-2H3,(H2,32,36)/t17-/m0/s1.

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

5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide has a molecular weight of 558.63 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is sourced from PubChem (CID 44573303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).