About tert-butyl N-[1-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-3-ethyl-1-oxohexan-3-yl]carbamate
tert-butyl N-[1-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-3-ethyl-1-oxohexan-3-yl]carbamate (PubChem CID 145336573) has the molecular formula C29H38F3N5O3
and a molecular weight of 561.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-3-ethyl-1-oxohexan-3-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-3-ethyl-1-oxohexan-3-yl]carbamate |
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| PubChem CID | 145336573 |
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| Molecular Formula | C29H38F3N5O3 |
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| Molecular Weight | 561.65 g/mol |
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| Exact Mass | 561.29 |
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| IUPAC Name | tert-butyl N-[1-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-3-ethyl-1-oxohexan-3-yl]carbamate |
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| SMILES | CCCC(CC)(CC(=O)NC1CC(C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1)NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C29H38F3N5O3/c1-6-12-28(7-2,36-26(39)40-27(3,4)5)15-24(38)35-21-14-20(29(30,31)32)17-37(18-21)23-11-10-19(16-33)25-22(23)9-8-13-34-25/h8-11,13,20-21H,6-7,12,14-15,17-18H2,1-5H3,(H,35,38)(H,36,39) |
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| InChIKey | UEWOMNQMHPCXJY-UHFFFAOYSA-N |
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| XLogP | 5.84 |
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| TPSA | 107.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.65 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-3-ethyl-1-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-3-ethyl-1-oxohexan-3-yl]carbamate (CID 145336573) is tert-butyl N-[1-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-3-ethyl-1-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-3-ethyl-1-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-3-ethyl-1-oxohexan-3-yl]carbamate is CCCC(CC)(CC(=O)NC1CC(C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-3-ethyl-1-oxohexan-3-yl]carbamate?
The InChIKey is UEWOMNQMHPCXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N5O3/c1-6-12-28(7-2,36-26(39)40-27(3,4)5)15-24(38)35-21-14-20(29(30,31)32)17-37(18-21)23-11-10-19(16-33)25-22(23)9-8-13-34-25/h8-11,13,20-21H,6-7,12,14-15,17-18H2,1-5H3,(H,35,38)(H,36,39).
What are the key properties of tert-butyl N-[1-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-3-ethyl-1-oxohexan-3-yl]carbamate?
tert-butyl N-[1-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-3-ethyl-1-oxohexan-3-yl]carbamate has a molecular weight of 561.65 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-3-ethyl-1-oxohexan-3-yl]carbamate is sourced from PubChem (CID 145336573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).