About N-[[(3R)-5-(4-fluorophenyl)oxan-3-yl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
N-[[(3R)-5-(4-fluorophenyl)oxan-3-yl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143245889) has the molecular formula C24H25F7N2O3
and a molecular weight of 522.46 g/mol. Its IUPAC name is N-[[(3R)-5-(4-fluorophenyl)oxan-3-yl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.
Molecular Properties
| Compound Name | N-[[(3R)-5-(4-fluorophenyl)oxan-3-yl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene |
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| PubChem CID | 143245889 |
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| Molecular Formula | C24H25F7N2O3 |
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| Molecular Weight | 522.46 g/mol |
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| Exact Mass | 522.18 |
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| IUPAC Name | N-[[(3R)-5-(4-fluorophenyl)oxan-3-yl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene |
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| SMILES | CC(=O)N(C)C[C@@H]1COCC(c2ccc(F)cc2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C15H20FNO2.C9H5F6NO/c1-11(18)17(2)8-12-7-14(10-19-9-12)13-3-5-15(16)6-4-13;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h3-6,12,14H,7-10H2,1-2H3;1-3H,4H2/t12-,14?;/m1./s1 |
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| InChIKey | BDCPGGVRFOSAJR-UYUUDJTFSA-N |
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| XLogP | 6.41 |
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| TPSA | 58.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.46 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[[(3R)-5-(4-fluorophenyl)oxan-3-yl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of N-[[(3R)-5-(4-fluorophenyl)oxan-3-yl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 143245889) is N-[[(3R)-5-(4-fluorophenyl)oxan-3-yl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for N-[[(3R)-5-(4-fluorophenyl)oxan-3-yl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for N-[[(3R)-5-(4-fluorophenyl)oxan-3-yl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is CC(=O)N(C)C[C@@H]1COCC(c2ccc(F)cc2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[(3R)-5-(4-fluorophenyl)oxan-3-yl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is BDCPGGVRFOSAJR-UYUUDJTFSA-N. The full InChI is InChI=1S/C15H20FNO2.C9H5F6NO/c1-11(18)17(2)8-12-7-14(10-19-9-12)13-3-5-15(16)6-4-13;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h3-6,12,14H,7-10H2,1-2H3;1-3H,4H2/t12-,14?;/m1./s1.
What are the key properties of N-[[(3R)-5-(4-fluorophenyl)oxan-3-yl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
N-[[(3R)-5-(4-fluorophenyl)oxan-3-yl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 522.46 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-5-(4-fluorophenyl)oxan-3-yl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143245889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).