About benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate
benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate (PubChem CID 54771301) has the molecular formula C30H35F3N6O3
and a molecular weight of 584.64 g/mol. Its IUPAC name is benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate |
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| PubChem CID | 54771301 |
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| Molecular Formula | C30H35F3N6O3 |
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| Molecular Weight | 584.64 g/mol |
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| Exact Mass | 584.27 |
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| IUPAC Name | benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate |
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| SMILES | CCN(C(=O)OCc1ccccc1)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 |
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| InChI | InChI=1S/C30H35F3N6O3/c1-2-39(29(41)42-18-20-6-4-3-5-7-20)24-11-9-23(10-12-24)38-16-22(17-38)37-27(40)15-34-28-25-14-21(30(31,32)33)8-13-26(25)35-19-36-28/h3-8,13-14,19,22-24H,2,9-12,15-18H2,1H3,(H,37,40)(H,34,35,36) |
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| InChIKey | PRGOUCVKEIYIOH-UHFFFAOYSA-N |
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| XLogP | 4.83 |
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| TPSA | 99.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 584.64 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate?
The IUPAC name of benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate (CID 54771301) is benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate is CCN(C(=O)OCc1ccccc1)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate?
The InChIKey is PRGOUCVKEIYIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O3/c1-2-39(29(41)42-18-20-6-4-3-5-7-20)24-11-9-23(10-12-24)38-16-22(17-38)37-27(40)15-34-28-25-14-21(30(31,32)33)8-13-26(25)35-19-36-28/h3-8,13-14,19,22-24H,2,9-12,15-18H2,1H3,(H,37,40)(H,34,35,36).
What are the key properties of benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate?
benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate has a molecular weight of 584.64 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 54771301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).