About N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide (PubChem CID 146361369) has the molecular formula C30H33F4N5O3
and a molecular weight of 587.62 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide.
Molecular Properties
| Compound Name | N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide |
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| PubChem CID | 146361369 |
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| Molecular Formula | C30H33F4N5O3 |
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| Molecular Weight | 587.62 g/mol |
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| Exact Mass | 587.25 |
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| IUPAC Name | N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide |
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| SMILES | CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN)c1 |
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| InChI | InChI=1S/C30H33F4N5O3/c1-3-21-18-38(29(41)23-9-8-20(31)17-25(23)30(32,33)34)14-15-39(21)26-10-7-19(16-24(26)27(40)36-13-11-35)22-6-5-12-37-28(22)42-4-2/h5-10,12,16-17,21H,3-4,11,13-15,18,35H2,1-2H3,(H,36,40)/t21-/m1/s1 |
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| InChIKey | IUGXWBCGRSRLPB-OAQYLSRUSA-N |
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| XLogP | 4.73 |
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| TPSA | 100.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 587.62 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide (CID 146361369) is N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The InChIKey is IUGXWBCGRSRLPB-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H33F4N5O3/c1-3-21-18-38(29(41)23-9-8-20(31)17-25(23)30(32,33)34)14-15-39(21)26-10-7-19(16-24(26)27(40)36-13-11-35)22-6-5-12-37-28(22)42-4-2/h5-10,12,16-17,21H,3-4,11,13-15,18,35H2,1-2H3,(H,36,40)/t21-/m1/s1.
What are the key properties of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide has a molecular weight of 587.62 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 146361369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).