About tert-butyl N-[5-[[2-[2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate
tert-butyl N-[5-[[2-[2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 164752748) has the molecular formula C25H28F4N4O4
and a molecular weight of 524.52 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[5-[[2-[2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate |
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| PubChem CID | 164752748 |
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| Molecular Formula | C25H28F4N4O4 |
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| Molecular Weight | 524.52 g/mol |
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| Exact Mass | 524.20 |
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| IUPAC Name | tert-butyl N-[5-[[2-[2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate |
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| SMILES | CC1CCC(c2ccc(F)cc2)N(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C(F)(F)F)c2)C1 |
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| InChI | InChI=1S/C25H28F4N4O4/c1-14-5-10-19(15-6-8-16(26)9-7-15)33(13-14)22(35)21(34)31-17-11-18(25(27,28)29)20(30-12-17)32-23(36)37-24(2,3)4/h6-9,11-12,14,19H,5,10,13H2,1-4H3,(H,31,34)(H,30,32,36) |
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| InChIKey | ZXBYTWSPUVMVBK-UHFFFAOYSA-N |
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| XLogP | 5.52 |
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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 | 524.52 |
| LogP ≤ 5 | 5.52 |
| 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-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-[2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate (CID 164752748) is tert-butyl N-[5-[[2-[2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-[2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-[2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate is CC1CCC(c2ccc(F)cc2)N(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl N-[5-[[2-[2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate?
The InChIKey is ZXBYTWSPUVMVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4O4/c1-14-5-10-19(15-6-8-16(26)9-7-15)33(13-14)22(35)21(34)31-17-11-18(25(27,28)29)20(30-12-17)32-23(36)37-24(2,3)4/h6-9,11-12,14,19H,5,10,13H2,1-4H3,(H,31,34)(H,30,32,36).
What are the key properties of tert-butyl N-[5-[[2-[2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate?
tert-butyl N-[5-[[2-[2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 524.52 g/mol, XLogP of 5.52, 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-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 164752748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).