About [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate
[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate (PubChem CID 20600902) has the molecular formula C27H34FN3O6
and a molecular weight of 515.58 g/mol. Its IUPAC name is [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate.
Molecular Properties
| Compound Name | [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate |
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| PubChem CID | 20600902 |
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| Molecular Formula | C27H34FN3O6 |
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| Molecular Weight | 515.58 g/mol |
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| Exact Mass | 515.24 |
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| IUPAC Name | [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate |
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| SMILES | NC(=O)C(NC(=O)C1CCCCC1c1ccc(COC(=O)N(CCO)CCO)cc1)c1ccc(F)cc1 |
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| InChI | InChI=1S/C27H34FN3O6/c28-21-11-9-20(10-12-21)24(25(29)34)30-26(35)23-4-2-1-3-22(23)19-7-5-18(6-8-19)17-37-27(36)31(13-15-32)14-16-33/h5-12,22-24,32-33H,1-4,13-17H2,(H2,29,34)(H,30,35) |
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| InChIKey | BIDAZQMZRIYXPE-UHFFFAOYSA-N |
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| XLogP | 2.37 |
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| TPSA | 142.19 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 515.58 |
| LogP ≤ 5 | 2.37 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate?
The IUPAC name of [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate (CID 20600902) is [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate.
What is the SMILES notation for [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate?
The canonical SMILES for [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate is NC(=O)C(NC(=O)C1CCCCC1c1ccc(COC(=O)N(CCO)CCO)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate?
The InChIKey is BIDAZQMZRIYXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O6/c28-21-11-9-20(10-12-21)24(25(29)34)30-26(35)23-4-2-1-3-22(23)19-7-5-18(6-8-19)17-37-27(36)31(13-15-32)14-16-33/h5-12,22-24,32-33H,1-4,13-17H2,(H2,29,34)(H,30,35).
What are the key properties of [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate?
[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate has a molecular weight of 515.58 g/mol, XLogP of 2.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate is sourced from PubChem (CID 20600902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).