About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide (PubChem CID 59447849) has the molecular formula C25H33F6N3O3
and a molecular weight of 537.55 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide |
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| PubChem CID | 59447849 |
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| Molecular Formula | C25H33F6N3O3 |
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| Molecular Weight | 537.55 g/mol |
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| Exact Mass | 537.24 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide |
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| SMILES | CC(C)CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)N2CCOCC2)CC1 |
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| InChI | InChI=1S/C25H33F6N3O3/c1-17(2)14-23(3-5-33(6-4-23)16-21(35)34-7-9-37-10-8-34)22(36)32-15-18-11-19(24(26,27)28)13-20(12-18)25(29,30)31/h11-13,17H,3-10,14-16H2,1-2H3,(H,32,36) |
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| InChIKey | JKJLSDMDDDJRAE-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 61.88 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.55 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide (CID 59447849) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide is CC(C)CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)N2CCOCC2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide?
The InChIKey is JKJLSDMDDDJRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F6N3O3/c1-17(2)14-23(3-5-33(6-4-23)16-21(35)34-7-9-37-10-8-34)22(36)32-15-18-11-19(24(26,27)28)13-20(12-18)25(29,30)31/h11-13,17H,3-10,14-16H2,1-2H3,(H,32,36).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide has a molecular weight of 537.55 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide is sourced from PubChem (CID 59447849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).