About N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide (PubChem CID 70872593) has the molecular formula C31H33FN6O2
and a molecular weight of 540.64 g/mol. Its IUPAC name is N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide |
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| PubChem CID | 70872593 |
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| Molecular Formula | C31H33FN6O2 |
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| Molecular Weight | 540.64 g/mol |
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| Exact Mass | 540.26 |
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| IUPAC Name | N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide |
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| SMILES | Cc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(N2CCNCC2)nc1 |
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| InChI | InChI=1S/C31H33FN6O2/c1-21-17-22(2)27(36-29(39)24-5-8-28(35-20-24)37-15-11-34-12-16-37)18-26(21)30(40)38-13-9-31(32,10-14-38)25-6-3-23(19-33)4-7-25/h3-8,17-18,20,34H,9-16H2,1-2H3,(H,36,39) |
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| InChIKey | ZRKZUWLLTZORJE-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 101.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.64 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide?
The IUPAC name of N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide (CID 70872593) is N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide is Cc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(N2CCNCC2)nc1.
What is the InChIKey of N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide?
The InChIKey is ZRKZUWLLTZORJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-21-17-22(2)27(36-29(39)24-5-8-28(35-20-24)37-15-11-34-12-16-37)18-26(21)30(40)38-13-9-31(32,10-14-38)25-6-3-23(19-33)4-7-25/h3-8,17-18,20,34H,9-16H2,1-2H3,(H,36,39).
What are the key properties of N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide?
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 70872593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).