About [1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate
[1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 166704960) has the molecular formula C22H27F3N6O3
and a molecular weight of 480.49 g/mol. Its IUPAC name is [1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate.
Molecular Properties
| Compound Name | [1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate |
|---|
| PubChem CID | 166704960 |
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| Molecular Formula | C22H27F3N6O3 |
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| Molecular Weight | 480.49 g/mol |
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| Exact Mass | 480.21 |
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| IUPAC Name | [1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate |
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| SMILES | C[C@H](CNc1cnc(C(F)(F)F)cn1)NC(=O)OC1CCN(Cc2ccc(C(N)=O)cc2)CC1 |
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| InChI | InChI=1S/C22H27F3N6O3/c1-14(10-28-19-12-27-18(11-29-19)22(23,24)25)30-21(33)34-17-6-8-31(9-7-17)13-15-2-4-16(5-3-15)20(26)32/h2-5,11-12,14,17H,6-10,13H2,1H3,(H2,26,32)(H,28,29)(H,30,33)/t14-/m1/s1 |
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| InChIKey | ZHBHSFHPMRRWMB-CQSZACIVSA-N |
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| XLogP | 2.79 |
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| TPSA | 122.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 480.49 |
| LogP ≤ 5 | 2.79 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of [1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate (CID 166704960) is [1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for [1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for [1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate is C[C@H](CNc1cnc(C(F)(F)F)cn1)NC(=O)OC1CCN(Cc2ccc(C(N)=O)cc2)CC1.
What is the InChIKey of [1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is ZHBHSFHPMRRWMB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27F3N6O3/c1-14(10-28-19-12-27-18(11-29-19)22(23,24)25)30-21(33)34-17-6-8-31(9-7-17)13-15-2-4-16(5-3-15)20(26)32/h2-5,11-12,14,17H,6-10,13H2,1H3,(H2,26,32)(H,28,29)(H,30,33)/t14-/m1/s1.
What are the key properties of [1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate?
[1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 480.49 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-carbamoylphenyl)methyl]piperidin-4-yl] N-[(2R)-1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 166704960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).