About 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (PubChem CID 25263123) 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-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide |
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| PubChem CID | 25263123 |
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| Molecular Formula | C28H29F3N4O3S |
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| Molecular Weight | 558.63 g/mol |
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| Exact Mass | 558.19 |
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| IUPAC Name | 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide |
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| SMILES | C[C@@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F |
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| 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-/m1/s1 |
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| InChIKey | OPJOIUDMJCRLNO-QGZVFWFLSA-N |
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| XLogP | 6.07 |
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| TPSA | 82.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.63 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The IUPAC name of 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide (CID 25263123) is 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1R)-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-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The canonical SMILES for 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1R)-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-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
The InChIKey is OPJOIUDMJCRLNO-QGZVFWFLSA-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-/m1/s1.
What are the key properties of 5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide?
5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1R)-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-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide is sourced from PubChem (CID 25263123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).