About (2-tert-butyl-5-methylpyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone
(2-tert-butyl-5-methylpyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone (PubChem CID 56672643) has the molecular formula C27H32F3N5O
and a molecular weight of 499.58 g/mol. Its IUPAC name is (2-tert-butyl-5-methylpyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (2-tert-butyl-5-methylpyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone |
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| PubChem CID | 56672643 |
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| Molecular Formula | C27H32F3N5O |
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| Molecular Weight | 499.58 g/mol |
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| Exact Mass | 499.26 |
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| IUPAC Name | (2-tert-butyl-5-methylpyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone |
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| SMILES | Cc1cc(C(=O)N2CCC(NC(c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)n(C(C)(C)C)n1 |
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| InChI | InChI=1S/C27H32F3N5O/c1-18-16-23(35(33-18)26(2,3)4)25(36)34-14-11-22(12-15-34)32-24(20-6-5-13-31-17-20)19-7-9-21(10-8-19)27(28,29)30/h5-10,13,16-17,22,24,32H,11-12,14-15H2,1-4H3 |
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| InChIKey | LXMALHOSENYLJN-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 63.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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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
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 499.58 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2-tert-butyl-5-methylpyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (2-tert-butyl-5-methylpyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone (CID 56672643) is (2-tert-butyl-5-methylpyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (2-tert-butyl-5-methylpyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (2-tert-butyl-5-methylpyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCC(NC(c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)n(C(C)(C)C)n1.
What is the InChIKey of (2-tert-butyl-5-methylpyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone?
The InChIKey is LXMALHOSENYLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O/c1-18-16-23(35(33-18)26(2,3)4)25(36)34-14-11-22(12-15-34)32-24(20-6-5-13-31-17-20)19-7-9-21(10-8-19)27(28,29)30/h5-10,13,16-17,22,24,32H,11-12,14-15H2,1-4H3.
What are the key properties of (2-tert-butyl-5-methylpyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone?
(2-tert-butyl-5-methylpyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone has a molecular weight of 499.58 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-5-methylpyrazol-3-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 56672643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).