About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 135285646) has the molecular formula C23H18F4N6O2
and a molecular weight of 486.43 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide |
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| PubChem CID | 135285646 |
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| Molecular Formula | C23H18F4N6O2 |
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| Molecular Weight | 486.43 g/mol |
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| Exact Mass | 486.14 |
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| IUPAC Name | N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide |
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| SMILES | N#CC1(NC(=O)[C@H](Cc2ccccc2C(F)(F)F)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1 |
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| InChI | InChI=1S/C23H18F4N6O2/c24-15-5-7-16(8-6-15)33-29-12-19(32-33)20(34)30-18(21(35)31-22(13-28)9-10-22)11-14-3-1-2-4-17(14)23(25,26)27/h1-8,12,18H,9-11H2,(H,30,34)(H,31,35)/t18-/m0/s1 |
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| InChIKey | UKUBCGNIELYMIX-SFHVURJKSA-N |
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| XLogP | 2.94 |
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| TPSA | 112.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 486.43 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide (CID 135285646) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2ccccc2C(F)(F)F)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is UKUBCGNIELYMIX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18F4N6O2/c24-15-5-7-16(8-6-15)33-29-12-19(32-33)20(34)30-18(21(35)31-22(13-28)9-10-22)11-14-3-1-2-4-17(14)23(25,26)27/h1-8,12,18H,9-11H2,(H,30,34)(H,31,35)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 486.43 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 135285646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).