About [3-[3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate
[3-[3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate (PubChem CID 175380755) has the molecular formula C25H22F3N5O5S
and a molecular weight of 561.54 g/mol. Its IUPAC name is [3-[3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate.
Molecular Properties
| Compound Name | [3-[3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate |
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| PubChem CID | 175380755 |
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| Molecular Formula | C25H22F3N5O5S |
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| Molecular Weight | 561.54 g/mol |
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| Exact Mass | 561.13 |
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| IUPAC Name | [3-[3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate |
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| SMILES | CC(C)S(=O)(=O)c1ccc(-c2cnc(OC(N)=O)c(-c3cc(-c4ccc(CN)cc4C(F)(F)F)no3)n2)cc1 |
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| InChI | InChI=1S/C25H22F3N5O5S/c1-13(2)39(35,36)16-6-4-15(5-7-16)20-12-31-23(37-24(30)34)22(32-20)21-10-19(33-38-21)17-8-3-14(11-29)9-18(17)25(26,27)28/h3-10,12-13H,11,29H2,1-2H3,(H2,30,34) |
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| InChIKey | YRXHSINBWYUEHL-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 164.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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 |
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| MW ≤ 500 | 561.54 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [3-[3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate?
The IUPAC name of [3-[3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate (CID 175380755) is [3-[3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate.
What is the SMILES notation for [3-[3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate?
The canonical SMILES for [3-[3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate is CC(C)S(=O)(=O)c1ccc(-c2cnc(OC(N)=O)c(-c3cc(-c4ccc(CN)cc4C(F)(F)F)no3)n2)cc1.
What is the InChIKey of [3-[3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate?
The InChIKey is YRXHSINBWYUEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O5S/c1-13(2)39(35,36)16-6-4-15(5-7-16)20-12-31-23(37-24(30)34)22(32-20)21-10-19(33-38-21)17-8-3-14(11-29)9-18(17)25(26,27)28/h3-10,12-13H,11,29H2,1-2H3,(H2,30,34).
What are the key properties of [3-[3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate?
[3-[3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate has a molecular weight of 561.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate is sourced from PubChem (CID 175380755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).