About 1-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
1-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one (PubChem CID 123174375) has the molecular formula C33H27ClF2N6O
and a molecular weight of 597.07 g/mol. Its IUPAC name is 1-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one.
Molecular Properties
| Compound Name | 1-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one |
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| PubChem CID | 123174375 |
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| Molecular Formula | C33H27ClF2N6O |
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| Molecular Weight | 597.07 g/mol |
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| Exact Mass | 596.19 |
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| IUPAC Name | 1-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one |
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| SMILES | O=C1C(=Cc2ccc(F)cc2)CN(Cc2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)CC1=Cc1ccc(F)cc1 |
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| InChI | InChI=1S/C33H27ClF2N6O/c34-26-5-10-30-31(11-12-37-32(30)17-26)38-13-14-42-21-29(39-40-42)20-41-18-24(15-22-1-6-27(35)7-2-22)33(43)25(19-41)16-23-3-8-28(36)9-4-23/h1-12,15-17,21H,13-14,18-20H2,(H,37,38) |
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| InChIKey | COZVRRFUECBDMB-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 75.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.07 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
The IUPAC name of 1-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one (CID 123174375) is 1-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for 1-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for 1-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one is O=C1C(=Cc2ccc(F)cc2)CN(Cc2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)CC1=Cc1ccc(F)cc1.
What is the InChIKey of 1-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
The InChIKey is COZVRRFUECBDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF2N6O/c34-26-5-10-30-31(11-12-37-32(30)17-26)38-13-14-42-21-29(39-40-42)20-41-18-24(15-22-1-6-27(35)7-2-22)33(43)25(19-41)16-23-3-8-28(36)9-4-23/h1-12,15-17,21H,13-14,18-20H2,(H,37,38).
What are the key properties of 1-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
1-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one has a molecular weight of 597.07 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 123174375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).