About tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (PubChem CID 164750855) has the molecular formula C26H31F3N4O4
and a molecular weight of 520.55 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate |
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| PubChem CID | 164750855 |
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| Molecular Formula | C26H31F3N4O4 |
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| Molecular Weight | 520.55 g/mol |
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| Exact Mass | 520.23 |
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| IUPAC Name | tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate |
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| SMILES | Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2cccc(C(F)(F)F)c2)cnc1NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C26H31F3N4O4/c1-15-9-10-20(17-7-6-8-18(12-17)26(27,28)29)33(14-15)23(35)22(34)31-19-11-16(2)21(30-13-19)32-24(36)37-25(3,4)5/h6-8,11-13,15,20H,9-10,14H2,1-5H3,(H,31,34)(H,30,32,36) |
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| InChIKey | URKVWUISYQZSID-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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| TPSA | 100.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.55 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (CID 164750855) is tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2cccc(C(F)(F)F)c2)cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?
The InChIKey is URKVWUISYQZSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c1-15-9-10-20(17-7-6-8-18(12-17)26(27,28)29)33(14-15)23(35)22(34)31-19-11-16(2)21(30-13-19)32-24(36)37-25(3,4)5/h6-8,11-13,15,20H,9-10,14H2,1-5H3,(H,31,34)(H,30,32,36).
What are the key properties of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?
tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate has a molecular weight of 520.55 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 164750855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).