About 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide
2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide (PubChem CID 57344221) has the molecular formula C31H35F3N4O3
and a molecular weight of 568.64 g/mol. Its IUPAC name is 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide.
Molecular Properties
| Compound Name | 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide |
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| PubChem CID | 57344221 |
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| Molecular Formula | C31H35F3N4O3 |
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| Molecular Weight | 568.64 g/mol |
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| Exact Mass | 568.27 |
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| IUPAC Name | 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide |
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| SMILES | NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)CC1 |
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| InChI | InChI=1S/C31H35F3N4O3/c32-31(33,34)41-24-12-5-20(6-13-24)7-14-28(39)38-17-15-22(16-18-38)29(30(35)40)37-23-10-8-21(9-11-23)26-19-36-27-4-2-1-3-25(26)27/h1-7,12-14,19,21-23,29,36-37H,8-11,15-18H2,(H2,35,40)/b14-7+ |
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| InChIKey | STFZXNFAUSAZFQ-VGOFMYFVSA-N |
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| XLogP | 5.49 |
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| TPSA | 100.45 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.64 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide (CID 57344221) is 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide is NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide?
The InChIKey is STFZXNFAUSAZFQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C31H35F3N4O3/c32-31(33,34)41-24-12-5-20(6-13-24)7-14-28(39)38-17-15-22(16-18-38)29(30(35)40)37-23-10-8-21(9-11-23)26-19-36-27-4-2-1-3-25(26)27/h1-7,12-14,19,21-23,29,36-37H,8-11,15-18H2,(H2,35,40)/b14-7+.
What are the key properties of 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide?
2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide has a molecular weight of 568.64 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 57344221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).