About 2-[(2S)-5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
2-[(2S)-5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 156855475) has the molecular formula C29H30ClFN2O4
and a molecular weight of 525.02 g/mol. Its IUPAC name is 2-[(2S)-5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.
Molecular Properties
| Compound Name | 2-[(2S)-5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide |
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| PubChem CID | 156855475 |
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| Molecular Formula | C29H30ClFN2O4 |
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| Molecular Weight | 525.02 g/mol |
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| Exact Mass | 524.19 |
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| IUPAC Name | 2-[(2S)-5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide |
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| SMILES | COc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNC2CCC(O)CC2)(c2ccccc2)O3)c1F |
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| InChI | InChI=1S/C29H30ClFN2O4/c1-36-24-13-11-20(28(32)35)26(27(24)31)25-21-15-29(17-5-3-2-4-6-17,37-23(21)14-12-22(25)30)16-33-18-7-9-19(34)10-8-18/h2-6,11-14,18-19,33-34H,7-10,15-16H2,1H3,(H2,32,35)/t18?,19?,29-/m1/s1 |
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| InChIKey | AGNATXZDYARICH-GZXCFTOHSA-N |
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| XLogP | 4.98 |
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| TPSA | 93.81 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.02 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(2S)-5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
The IUPAC name of 2-[(2S)-5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 156855475) is 2-[(2S)-5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for 2-[(2S)-5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
The canonical SMILES for 2-[(2S)-5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNC2CCC(O)CC2)(c2ccccc2)O3)c1F.
What is the InChIKey of 2-[(2S)-5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
The InChIKey is AGNATXZDYARICH-GZXCFTOHSA-N. The full InChI is InChI=1S/C29H30ClFN2O4/c1-36-24-13-11-20(28(32)35)26(27(24)31)25-21-15-29(17-5-3-2-4-6-17,37-23(21)14-12-22(25)30)16-33-18-7-9-19(34)10-8-18/h2-6,11-14,18-19,33-34H,7-10,15-16H2,1H3,(H2,32,35)/t18?,19?,29-/m1/s1.
What are the key properties of 2-[(2S)-5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?
2-[(2S)-5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 525.02 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 156855475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).