About (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
(2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506580) has the molecular formula C32H40F3N5O2
and a molecular weight of 583.70 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide |
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| PubChem CID | 162506580 |
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| Molecular Formula | C32H40F3N5O2 |
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| Molecular Weight | 583.70 g/mol |
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| Exact Mass | 583.31 |
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| IUPAC Name | (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide |
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| SMILES | CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cnc3cc(C(F)(F)F)ccc3c2)[nH]1 |
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| InChI | InChI=1S/C32H40F3N5O2/c1-3-24(41)8-6-5-7-9-26(39-30(42)25-18-31(25)12-14-40(4-2)15-13-31)29-37-20-28(38-29)22-16-21-10-11-23(32(33,34)35)17-27(21)36-19-22/h10-11,16-17,19-20,25-26H,3-9,12-15,18H2,1-2H3,(H,37,38)(H,39,42)/t25-,26+/m1/s1 |
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| InChIKey | GHRZHCGXJQSIAH-FTJBHMTQSA-N |
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| XLogP | 6.85 |
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| TPSA | 90.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.70 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506580) is (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cnc3cc(C(F)(F)F)ccc3c2)[nH]1.
What is the InChIKey of (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is GHRZHCGXJQSIAH-FTJBHMTQSA-N. The full InChI is InChI=1S/C32H40F3N5O2/c1-3-24(41)8-6-5-7-9-26(39-30(42)25-18-31(25)12-14-40(4-2)15-13-31)29-37-20-28(38-29)22-16-21-10-11-23(32(33,34)35)17-27(21)36-19-22/h10-11,16-17,19-20,25-26H,3-9,12-15,18H2,1-2H3,(H,37,38)(H,39,42)/t25-,26+/m1/s1.
What are the key properties of (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 583.70 g/mol, XLogP of 6.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-[7-(trifluoromethyl)quinolin-3-yl]-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).