About tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (PubChem CID 164750930) has the molecular formula C26H30ClF3N4O4
and a molecular weight of 555.00 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate |
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| PubChem CID | 164750930 |
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| Molecular Formula | C26H30ClF3N4O4 |
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| Molecular Weight | 555.00 g/mol |
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| Exact Mass | 554.19 |
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| IUPAC Name | tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate |
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| SMILES | Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(C(F)(F)F)c(Cl)c2)cnc1NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C26H30ClF3N4O4/c1-14-6-9-20(16-7-8-18(19(27)11-16)26(28,29)30)34(13-14)23(36)22(35)32-17-10-15(2)21(31-12-17)33-24(37)38-25(3,4)5/h7-8,10-12,14,20H,6,9,13H2,1-5H3,(H,32,35)(H,31,33,37) |
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| InChIKey | VAXMRDSFSVYBSP-UHFFFAOYSA-N |
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| XLogP | 6.35 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.00 |
| LogP ≤ 5 | 6.35 |
| 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-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (CID 164750930) is tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(C(F)(F)F)c(Cl)c2)cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The InChIKey is VAXMRDSFSVYBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N4O4/c1-14-6-9-20(16-7-8-18(19(27)11-16)26(28,29)30)34(13-14)23(36)22(35)32-17-10-15(2)21(31-12-17)33-24(37)38-25(3,4)5/h7-8,10-12,14,20H,6,9,13H2,1-5H3,(H,32,35)(H,31,33,37).
What are the key properties of tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate has a molecular weight of 555.00 g/mol, XLogP of 6.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 164750930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).