About N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112711) has the molecular formula C25H27F3N4O3S
and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide |
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| PubChem CID | 118112711 |
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| Molecular Formula | C25H27F3N4O3S |
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| Molecular Weight | 520.58 g/mol |
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| Exact Mass | 520.18 |
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| IUPAC Name | N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide |
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| SMILES | COc1ccc(CNC(=O)c2ccc(CN3CCN(c4cc(C)ccn4)CC3)s2)c(OC(F)(F)F)c1 |
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| InChI | InChI=1S/C25H27F3N4O3S/c1-17-7-8-29-23(13-17)32-11-9-31(10-12-32)16-20-5-6-22(36-20)24(33)30-15-18-3-4-19(34-2)14-21(18)35-25(26,27)28/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,30,33) |
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| InChIKey | QEDNAYWFFZAMGY-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 66.93 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.58 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112711) is N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is COc1ccc(CNC(=O)c2ccc(CN3CCN(c4cc(C)ccn4)CC3)s2)c(OC(F)(F)F)c1.
What is the InChIKey of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is QEDNAYWFFZAMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c1-17-7-8-29-23(13-17)32-11-9-31(10-12-32)16-20-5-6-22(36-20)24(33)30-15-18-3-4-19(34-2)14-21(18)35-25(26,27)28/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,30,33).
What are the key properties of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(4-methyl-2-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).