About 4-(2-aminopropan-2-yl)-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide
4-(2-aminopropan-2-yl)-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide (PubChem CID 69003459) has the molecular formula C29H33FN6O4
and a molecular weight of 548.62 g/mol. Its IUPAC name is 4-(2-aminopropan-2-yl)-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide.
Molecular Properties
| Compound Name | 4-(2-aminopropan-2-yl)-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide |
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| PubChem CID | 69003459 |
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| Molecular Formula | C29H33FN6O4 |
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| Molecular Weight | 548.62 g/mol |
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| Exact Mass | 548.25 |
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| IUPAC Name | 4-(2-aminopropan-2-yl)-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide |
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| SMILES | CC(C)(N)C1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3)ccn2)CC1 |
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| InChI | InChI=1S/C29H33FN6O4/c1-29(2,31)20-12-15-36(16-13-20)28(39)34-25-18-24(11-14-32-25)40-23-9-7-22(8-10-23)33-27(38)35-26(37)17-19-3-5-21(30)6-4-19/h3-11,14,18,20H,12-13,15-17,31H2,1-2H3,(H,32,34,39)(H2,33,35,37,38) |
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| InChIKey | QCHVRZLLQZJFLK-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 138.68 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 548.62 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-(2-aminopropan-2-yl)-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-aminopropan-2-yl)-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide (CID 69003459) is 4-(2-aminopropan-2-yl)-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-aminopropan-2-yl)-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-aminopropan-2-yl)-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide is CC(C)(N)C1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3)ccn2)CC1.
What is the InChIKey of 4-(2-aminopropan-2-yl)-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide?
The InChIKey is QCHVRZLLQZJFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-29(2,31)20-12-15-36(16-13-20)28(39)34-25-18-24(11-14-32-25)40-23-9-7-22(8-10-23)33-27(38)35-26(37)17-19-3-5-21(30)6-4-19/h3-11,14,18,20H,12-13,15-17,31H2,1-2H3,(H,32,34,39)(H2,33,35,37,38).
What are the key properties of 4-(2-aminopropan-2-yl)-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide?
4-(2-aminopropan-2-yl)-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide has a molecular weight of 548.62 g/mol, XLogP of 4.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropan-2-yl)-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 69003459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).