About N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxamide
N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112867) has the molecular formula C25H25F3N4O4S
and a molecular weight of 534.56 g/mol. Its IUPAC name is N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxamide |
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| PubChem CID | 118112867 |
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| Molecular Formula | C25H25F3N4O4S |
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| Molecular Weight | 534.56 g/mol |
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| Exact Mass | 534.15 |
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| IUPAC Name | N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxamide |
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| SMILES | COc1ccc(CNC(=O)c2ccc(CN3CCN(c4ncccc4C)C(=O)C3)s2)c(OC(F)(F)F)c1 |
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| InChI | InChI=1S/C25H25F3N4O4S/c1-16-4-3-9-29-23(16)32-11-10-31(15-22(32)33)14-19-7-8-21(37-19)24(34)30-13-17-5-6-18(35-2)12-20(17)36-25(26,27)28/h3-9,12H,10-11,13-15H2,1-2H3,(H,30,34) |
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| InChIKey | KHHKDPSBBOJMGF-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 84.00 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.56 |
| LogP ≤ 5 | 4.14 |
| 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-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112867) is N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxamide is COc1ccc(CNC(=O)c2ccc(CN3CCN(c4ncccc4C)C(=O)C3)s2)c(OC(F)(F)F)c1.
What is the InChIKey of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is KHHKDPSBBOJMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c1-16-4-3-9-29-23(16)32-11-10-31(15-22(32)33)14-19-7-8-21(37-19)24(34)30-13-17-5-6-18(35-2)12-20(17)36-25(26,27)28/h3-9,12H,10-11,13-15H2,1-2H3,(H,30,34).
What are the key properties of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 534.56 g/mol, XLogP of 4.14, 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-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).