About N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 155551204) has the molecular formula C26H28F3N5O3S
and a molecular weight of 547.60 g/mol. Its IUPAC name is N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide |
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| PubChem CID | 155551204 |
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| Molecular Formula | C26H28F3N5O3S |
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| Molecular Weight | 547.60 g/mol |
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| Exact Mass | 547.19 |
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| IUPAC Name | N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide |
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| SMILES | NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)s1 |
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| InChI | InChI=1S/C26H28F3N5O3S/c27-26(28,29)22-18(15-31-34(22)17-9-5-2-6-10-17)24(36)33-21-14-13-20(38-21)25(37)32-19(23(30)35)12-11-16-7-3-1-4-8-16/h2,5-6,9-10,13-16,19H,1,3-4,7-8,11-12H2,(H2,30,35)(H,32,37)(H,33,36)/t19-/m0/s1 |
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| InChIKey | XXWFXVZIDQGHND-IBGZPJMESA-N |
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| XLogP | 5.15 |
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| TPSA | 119.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.60 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 155551204) is N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)s1.
What is the InChIKey of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XXWFXVZIDQGHND-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28F3N5O3S/c27-26(28,29)22-18(15-31-34(22)17-9-5-2-6-10-17)24(36)33-21-14-13-20(38-21)25(37)32-19(23(30)35)12-11-16-7-3-1-4-8-16/h2,5-6,9-10,13-16,19H,1,3-4,7-8,11-12H2,(H2,30,35)(H,32,37)(H,33,36)/t19-/m0/s1.
What are the key properties of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 547.60 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 155551204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).