About (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride
(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride (PubChem CID 44532637) has the molecular formula C24H27ClF7N3O
and a molecular weight of 541.94 g/mol. Its IUPAC name is (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride.
Molecular Properties
| Compound Name | (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride |
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| PubChem CID | 44532637 |
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| Molecular Formula | C24H27ClF7N3O |
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| Molecular Weight | 541.94 g/mol |
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| Exact Mass | 541.17 |
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| IUPAC Name | (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride |
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| SMILES | Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl |
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| InChI | InChI=1S/C24H26F7N3O.ClH/c1-14-9-18(25)5-6-19(14)20-13-32-7-8-34(20)21(35)33(4)22(2,3)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31;/h5-6,9-12,20,32H,7-8,13H2,1-4H3;1H/t20-;/m1./s1 |
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| InChIKey | CUOQPBTVTNGBKM-VEIFNGETSA-N |
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| XLogP | 6.53 |
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| TPSA | 35.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 3 |
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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 | 541.94 |
| LogP ≤ 5 | 6.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride (CID 44532637) is (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride is Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride?
The InChIKey is CUOQPBTVTNGBKM-VEIFNGETSA-N. The full InChI is InChI=1S/C24H26F7N3O.ClH/c1-14-9-18(25)5-6-19(14)20-13-32-7-8-34(20)21(35)33(4)22(2,3)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31;/h5-6,9-12,20,32H,7-8,13H2,1-4H3;1H/t20-;/m1./s1.
What are the key properties of (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride?
(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride has a molecular weight of 541.94 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 44532637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).