About [4-[3-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl] 4-(dimethylamino)piperidine-1-carboxylate
[4-[3-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl] 4-(dimethylamino)piperidine-1-carboxylate (PubChem CID 123196111) has the molecular formula C28H30FN5O5
and a molecular weight of 535.58 g/mol. Its IUPAC name is [4-[3-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl] 4-(dimethylamino)piperidine-1-carboxylate.
Molecular Properties
| Compound Name | [4-[3-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl] 4-(dimethylamino)piperidine-1-carboxylate |
|---|
| PubChem CID | 123196111 |
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| Molecular Formula | C28H30FN5O5 |
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| Molecular Weight | 535.58 g/mol |
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| Exact Mass | 535.22 |
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| IUPAC Name | [4-[3-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl] 4-(dimethylamino)piperidine-1-carboxylate |
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| SMILES | CN(C)C1CCN(C(=O)Oc2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4)c(F)c3)ccn2)CC1 |
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| InChI | InChI=1S/C28H30FN5O5/c1-33(2)20-11-14-34(15-12-20)28(37)39-26-18-22(10-13-30-26)38-21-8-9-24(23(29)17-21)31-27(36)32-25(35)16-19-6-4-3-5-7-19/h3-10,13,17-18,20H,11-12,14-16H2,1-2H3,(H2,31,32,35,36) |
|---|
| InChIKey | ZNNFGRQEFVCWOO-UHFFFAOYSA-N |
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| XLogP | 4.43 |
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| TPSA | 113.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 535.58 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl] 4-(dimethylamino)piperidine-1-carboxylate?
The IUPAC name of [4-[3-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl] 4-(dimethylamino)piperidine-1-carboxylate (CID 123196111) is [4-[3-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl] 4-(dimethylamino)piperidine-1-carboxylate.
What is the SMILES notation for [4-[3-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl] 4-(dimethylamino)piperidine-1-carboxylate?
The canonical SMILES for [4-[3-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl] 4-(dimethylamino)piperidine-1-carboxylate is CN(C)C1CCN(C(=O)Oc2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4)c(F)c3)ccn2)CC1.
What is the InChIKey of [4-[3-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl] 4-(dimethylamino)piperidine-1-carboxylate?
The InChIKey is ZNNFGRQEFVCWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5/c1-33(2)20-11-14-34(15-12-20)28(37)39-26-18-22(10-13-30-26)38-21-8-9-24(23(29)17-21)31-27(36)32-25(35)16-19-6-4-3-5-7-19/h3-10,13,17-18,20H,11-12,14-16H2,1-2H3,(H2,31,32,35,36).
What are the key properties of [4-[3-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl] 4-(dimethylamino)piperidine-1-carboxylate?
[4-[3-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl] 4-(dimethylamino)piperidine-1-carboxylate has a molecular weight of 535.58 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-2-pyridinyl] 4-(dimethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 123196111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).