About 2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (PubChem CID 162126135) has the molecular formula C30H28ClF4N3O4
and a molecular weight of 606.02 g/mol. Its IUPAC name is 2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.
Molecular Properties
| Compound Name | 2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide |
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| PubChem CID | 162126135 |
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| Molecular Formula | C30H28ClF4N3O4 |
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| Molecular Weight | 606.02 g/mol |
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| Exact Mass | 605.17 |
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| IUPAC Name | 2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide |
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| SMILES | CC(=O)N1CCC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC(F)F)c3F)O2)CC1 |
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| InChI | InChI=1S/C30H28ClF4N3O4/c1-16(39)38-11-9-18(10-12-38)37-15-30(17-5-3-2-4-6-17)14-20-23(42-30)13-21(32)26(31)24(20)25-19(28(36)40)7-8-22(27(25)33)41-29(34)35/h2-8,13,18,29,37H,9-12,14-15H2,1H3,(H2,36,40)/t30-/m1/s1 |
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| InChIKey | ZIBAEGLCXCHAAQ-SSEXGKCCSA-N |
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| XLogP | 5.42 |
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| TPSA | 93.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.02 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The IUPAC name of 2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (CID 162126135) is 2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.
What is the SMILES notation for 2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The canonical SMILES for 2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is CC(=O)N1CCC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC(F)F)c3F)O2)CC1.
What is the InChIKey of 2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The InChIKey is ZIBAEGLCXCHAAQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H28ClF4N3O4/c1-16(39)38-11-9-18(10-12-38)37-15-30(17-5-3-2-4-6-17)14-20-23(42-30)13-21(32)26(31)24(20)25-19(28(36)40)7-8-22(27(25)33)41-29(34)35/h2-8,13,18,29,37H,9-12,14-15H2,1H3,(H2,36,40)/t30-/m1/s1.
What are the key properties of 2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide has a molecular weight of 606.02 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is sourced from PubChem (CID 162126135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).