About 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]benzamide
2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]benzamide (PubChem CID 146361526) has the molecular formula C31H35ClF3N5O3
and a molecular weight of 618.10 g/mol. Its IUPAC name is 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]benzamide.
Molecular Properties
| Compound Name | 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]benzamide |
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| PubChem CID | 146361526 |
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| Molecular Formula | C31H35ClF3N5O3 |
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| Molecular Weight | 618.10 g/mol |
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| Exact Mass | 617.24 |
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| IUPAC Name | 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]benzamide |
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| SMILES | CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)c1 |
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| InChI | InChI=1S/C31H35ClF3N5O3/c1-4-22-19-39(30(42)24-10-9-21(32)18-26(24)31(33,34)35)15-16-40(22)27-11-8-20(17-25(27)28(41)37-14-13-36-3)23-7-6-12-38-29(23)43-5-2/h6-12,17-18,22,36H,4-5,13-16,19H2,1-3H3,(H,37,41)/t22-/m1/s1 |
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| InChIKey | LSQCQZGUVZRQPB-JOCHJYFZSA-N |
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| XLogP | 5.51 |
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| TPSA | 86.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 618.10 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]benzamide?
The IUPAC name of 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]benzamide (CID 146361526) is 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]benzamide.
What is the SMILES notation for 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]benzamide?
The canonical SMILES for 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)c1.
What is the InChIKey of 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]benzamide?
The InChIKey is LSQCQZGUVZRQPB-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H35ClF3N5O3/c1-4-22-19-39(30(42)24-10-9-21(32)18-26(24)31(33,34)35)15-16-40(22)27-11-8-20(17-25(27)28(41)37-14-13-36-3)23-7-6-12-38-29(23)43-5-2/h6-12,17-18,22,36H,4-5,13-16,19H2,1-3H3,(H,37,41)/t22-/m1/s1.
What are the key properties of 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]benzamide?
2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 618.10 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 146361526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).