About (2S)-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)-2-(trifluoromethyl)benzoyl]amino]-2-(thiophene-2-carbonylamino)propanoic acid
(2S)-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)-2-(trifluoromethyl)benzoyl]amino]-2-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 67562002) has the molecular formula C25H30F3N5O4S
and a molecular weight of 553.61 g/mol. Its IUPAC name is (2S)-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)-2-(trifluoromethyl)benzoyl]amino]-2-(thiophene-2-carbonylamino)propanoic acid.
Molecular Properties
| Compound Name | (2S)-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)-2-(trifluoromethyl)benzoyl]amino]-2-(thiophene-2-carbonylamino)propanoic acid |
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| PubChem CID | 67562002 |
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| Molecular Formula | C25H30F3N5O4S |
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| Molecular Weight | 553.61 g/mol |
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| Exact Mass | 553.20 |
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| IUPAC Name | (2S)-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)-2-(trifluoromethyl)benzoyl]amino]-2-(thiophene-2-carbonylamino)propanoic acid |
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| SMILES | O=C(N[C@@H](CNC(=O)c1ccc(N2CCN(C3CCNCC3)CC2)cc1C(F)(F)F)C(=O)O)c1cccs1 |
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| InChI | InChI=1S/C25H30F3N5O4S/c26-25(27,28)19-14-17(33-11-9-32(10-12-33)16-5-7-29-8-6-16)3-4-18(19)22(34)30-15-20(24(36)37)31-23(35)21-2-1-13-38-21/h1-4,13-14,16,20,29H,5-12,15H2,(H,30,34)(H,31,35)(H,36,37)/t20-/m0/s1 |
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| InChIKey | RTLGFJOSSBPSBN-FQEVSTJZSA-N |
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| XLogP | 2.25 |
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| TPSA | 114.01 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.61 |
| LogP ≤ 5 | 2.25 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)-2-(trifluoromethyl)benzoyl]amino]-2-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)-2-(trifluoromethyl)benzoyl]amino]-2-(thiophene-2-carbonylamino)propanoic acid (CID 67562002) is (2S)-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)-2-(trifluoromethyl)benzoyl]amino]-2-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)-2-(trifluoromethyl)benzoyl]amino]-2-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)-2-(trifluoromethyl)benzoyl]amino]-2-(thiophene-2-carbonylamino)propanoic acid is O=C(N[C@@H](CNC(=O)c1ccc(N2CCN(C3CCNCC3)CC2)cc1C(F)(F)F)C(=O)O)c1cccs1.
What is the InChIKey of (2S)-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)-2-(trifluoromethyl)benzoyl]amino]-2-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is RTLGFJOSSBPSBN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30F3N5O4S/c26-25(27,28)19-14-17(33-11-9-32(10-12-33)16-5-7-29-8-6-16)3-4-18(19)22(34)30-15-20(24(36)37)31-23(35)21-2-1-13-38-21/h1-4,13-14,16,20,29H,5-12,15H2,(H,30,34)(H,31,35)(H,36,37)/t20-/m0/s1.
What are the key properties of (2S)-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)-2-(trifluoromethyl)benzoyl]amino]-2-(thiophene-2-carbonylamino)propanoic acid?
(2S)-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)-2-(trifluoromethyl)benzoyl]amino]-2-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 553.61 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-(4-piperidin-4-ylpiperazin-1-yl)-2-(trifluoromethyl)benzoyl]amino]-2-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 67562002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).