About benzyl N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate
benzyl N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate (PubChem CID 54771297) has the molecular formula C29H33F3N6O3
and a molecular weight of 570.62 g/mol. Its IUPAC name is benzyl N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate |
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| PubChem CID | 54771297 |
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| Molecular Formula | C29H33F3N6O3 |
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| Molecular Weight | 570.62 g/mol |
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| Exact Mass | 570.26 |
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| IUPAC Name | benzyl N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate |
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| SMILES | CN(C(=O)OCc1ccccc1)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 |
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| InChI | InChI=1S/C29H33F3N6O3/c1-37(28(40)41-17-19-5-3-2-4-6-19)22-8-10-23(11-9-22)38-15-21(16-38)36-26(39)14-33-27-24-13-20(29(30,31)32)7-12-25(24)34-18-35-27/h2-7,12-13,18,21-23H,8-11,14-17H2,1H3,(H,36,39)(H,33,34,35) |
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| InChIKey | FWUOVNKWKBCTHG-UHFFFAOYSA-N |
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| XLogP | 4.44 |
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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 | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 570.62 |
| LogP ≤ 5 | 4.44 |
| 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-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate?
The IUPAC name of benzyl N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate (CID 54771297) is benzyl N-methyl-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-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate is CN(C(=O)OCc1ccccc1)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of benzyl N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate?
The InChIKey is FWUOVNKWKBCTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O3/c1-37(28(40)41-17-19-5-3-2-4-6-19)22-8-10-23(11-9-22)38-15-21(16-38)36-26(39)14-33-27-24-13-20(29(30,31)32)7-12-25(24)34-18-35-27/h2-7,12-13,18,21-23H,8-11,14-17H2,1H3,(H,36,39)(H,33,34,35).
What are the key properties of benzyl N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate?
benzyl N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate has a molecular weight of 570.62 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 54771297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).