About (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 53247478) has the molecular formula C30H30ClFN6O3
and a molecular weight of 577.06 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.
Molecular Properties
| Compound Name | (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate |
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| PubChem CID | 53247478 |
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| Molecular Formula | C30H30ClFN6O3 |
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| Molecular Weight | 577.06 g/mol |
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| Exact Mass | 576.21 |
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| IUPAC Name | (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate |
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| SMILES | CCN(C(=O)Oc1ccc(F)cc1)[C@H]1CN(C(=O)C2CCN(c3ccc(C#N)nn3)CC2)C[C@@H]1c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C30H30ClFN6O3/c1-2-38(30(40)41-25-10-7-23(32)8-11-25)27-19-37(18-26(27)20-3-5-22(31)6-4-20)29(39)21-13-15-36(16-14-21)28-12-9-24(17-33)34-35-28/h3-12,21,26-27H,2,13-16,18-19H2,1H3/t26-,27+/m1/s1 |
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| InChIKey | DRHKTTLUEWFXLX-SXOMAYOGSA-N |
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| XLogP | 4.87 |
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| TPSA | 102.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 577.06 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (CID 53247478) is (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)[C@H]1CN(C(=O)C2CCN(c3ccc(C#N)nn3)CC2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is DRHKTTLUEWFXLX-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H30ClFN6O3/c1-2-38(30(40)41-25-10-7-23(32)8-11-25)27-19-37(18-26(27)20-3-5-22(31)6-4-20)29(39)21-13-15-36(16-14-21)28-12-9-24(17-33)34-35-28/h3-12,21,26-27H,2,13-16,18-19H2,1H3/t26-,27+/m1/s1.
What are the key properties of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?
(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 577.06 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 53247478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).