About 4-[(3S)-3-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2-oxo-4-phenylbutyl]-2-fluorobenzonitrile
4-[(3S)-3-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2-oxo-4-phenylbutyl]-2-fluorobenzonitrile (PubChem CID 158461025) has the molecular formula C29H19Cl2FN6O2
and a molecular weight of 573.42 g/mol. Its IUPAC name is 4-[(3S)-3-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2-oxo-4-phenylbutyl]-2-fluorobenzonitrile.
Molecular Properties
| Compound Name | 4-[(3S)-3-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2-oxo-4-phenylbutyl]-2-fluorobenzonitrile |
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| PubChem CID | 158461025 |
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| Molecular Formula | C29H19Cl2FN6O2 |
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| Molecular Weight | 573.42 g/mol |
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| Exact Mass | 572.09 |
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| IUPAC Name | 4-[(3S)-3-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2-oxo-4-phenylbutyl]-2-fluorobenzonitrile |
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| SMILES | N#Cc1ccc(CC(=O)[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)cc1F |
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| InChI | InChI=1S/C29H19Cl2FN6O2/c30-21-8-9-25(38-16-28(31)35-36-38)22(13-21)24-14-29(40)37(17-34-24)26(11-18-4-2-1-3-5-18)27(39)12-19-6-7-20(15-33)23(32)10-19/h1-10,13-14,16-17,26H,11-12H2/t26-/m0/s1 |
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| InChIKey | HFECTKYTLYKXNI-SANMLTNESA-N |
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| XLogP | 5.40 |
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| TPSA | 106.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.42 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[(3S)-3-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2-oxo-4-phenylbutyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(3S)-3-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2-oxo-4-phenylbutyl]-2-fluorobenzonitrile (CID 158461025) is 4-[(3S)-3-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2-oxo-4-phenylbutyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(3S)-3-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2-oxo-4-phenylbutyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(3S)-3-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2-oxo-4-phenylbutyl]-2-fluorobenzonitrile is N#Cc1ccc(CC(=O)[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)cc1F.
What is the InChIKey of 4-[(3S)-3-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2-oxo-4-phenylbutyl]-2-fluorobenzonitrile?
The InChIKey is HFECTKYTLYKXNI-SANMLTNESA-N. The full InChI is InChI=1S/C29H19Cl2FN6O2/c30-21-8-9-25(38-16-28(31)35-36-38)22(13-21)24-14-29(40)37(17-34-24)26(11-18-4-2-1-3-5-18)27(39)12-19-6-7-20(15-33)23(32)10-19/h1-10,13-14,16-17,26H,11-12H2/t26-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2-oxo-4-phenylbutyl]-2-fluorobenzonitrile?
4-[(3S)-3-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2-oxo-4-phenylbutyl]-2-fluorobenzonitrile has a molecular weight of 573.42 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2-oxo-4-phenylbutyl]-2-fluorobenzonitrile is sourced from PubChem (CID 158461025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).