About 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydroquinolin-2-one
6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydroquinolin-2-one (PubChem CID 167313176) has the molecular formula C26H32F3N5O2
and a molecular weight of 503.57 g/mol. Its IUPAC name is 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydroquinolin-2-one.
Molecular Properties
| Compound Name | 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydroquinolin-2-one |
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| PubChem CID | 167313176 |
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| Molecular Formula | C26H32F3N5O2 |
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| Molecular Weight | 503.57 g/mol |
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| Exact Mass | 503.25 |
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| IUPAC Name | 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydroquinolin-2-one |
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| SMILES | O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1C12CC(C(F)(F)F)(C1)C2 |
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| InChI | InChI=1S/C26H32F3N5O2/c27-26(28,29)24-15-25(16-24,17-24)33-21-11-10-20(14-18(21)9-12-23(33)35)36-13-5-4-8-22-30-31-32-34(22)19-6-2-1-3-7-19/h10-11,14,19H,1-9,12-13,15-17H2 |
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| InChIKey | YNQXFGPHGPEXMI-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 73.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.57 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydroquinolin-2-one (CID 167313176) is 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydroquinolin-2-one is O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1C12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydroquinolin-2-one?
The InChIKey is YNQXFGPHGPEXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c27-26(28,29)24-15-25(16-24,17-24)33-21-11-10-20(14-18(21)9-12-23(33)35)36-13-5-4-8-22-30-31-32-34(22)19-6-2-1-3-7-19/h10-11,14,19H,1-9,12-13,15-17H2.
What are the key properties of 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydroquinolin-2-one?
6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydroquinolin-2-one has a molecular weight of 503.57 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 167313176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).