About 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride (PubChem CID 157470934) has the molecular formula C32H35Cl2F3N2O3
and a molecular weight of 623.54 g/mol. Its IUPAC name is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride.
Molecular Properties
| Compound Name | 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride |
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| PubChem CID | 157470934 |
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| Molecular Formula | C32H35Cl2F3N2O3 |
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| Molecular Weight | 623.54 g/mol |
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| Exact Mass | 622.20 |
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| IUPAC Name | 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride |
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| SMILES | Cl.O=C(N1CCOCC1)C(CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C32H34ClF3N2O3.ClH/c33-28-12-11-26(23-27(28)32(34,35)36)30(40)13-16-37(17-14-30)18-15-31(24-7-3-1-4-8-24,25-9-5-2-6-10-25)29(39)38-19-21-41-22-20-38;/h1-12,23,40H,13-22H2;1H |
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| InChIKey | BVAJOVGLWZMFAO-UHFFFAOYSA-N |
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| XLogP | 6.30 |
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| TPSA | 53.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 623.54 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride?
The IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride (CID 157470934) is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride.
What is the SMILES notation for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride?
The canonical SMILES for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride is Cl.O=C(N1CCOCC1)C(CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride?
The InChIKey is BVAJOVGLWZMFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N2O3.ClH/c33-28-12-11-26(23-27(28)32(34,35)36)30(40)13-16-37(17-14-30)18-15-31(24-7-3-1-4-8-24,25-9-5-2-6-10-25)29(39)38-19-21-41-22-20-38;/h1-12,23,40H,13-22H2;1H.
What are the key properties of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride?
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride has a molecular weight of 623.54 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride is sourced from PubChem (CID 157470934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).