About 2-[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
2-[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide (PubChem CID 57401954) has the molecular formula C30H34F2N4O2
and a molecular weight of 520.62 g/mol. Its IUPAC name is 2-[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide.
Molecular Properties
| Compound Name | 2-[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide |
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| PubChem CID | 57401954 |
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| Molecular Formula | C30H34F2N4O2 |
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| Molecular Weight | 520.62 g/mol |
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| Exact Mass | 520.26 |
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| IUPAC Name | 2-[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide |
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| SMILES | NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc(F)c(F)c2)CC1 |
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| InChI | InChI=1S/C30H34F2N4O2/c31-25-11-5-19(17-26(25)32)6-12-28(37)36-15-13-21(14-16-36)29(30(33)38)35-22-9-7-20(8-10-22)24-18-34-27-4-2-1-3-23(24)27/h1-6,11-12,17-18,20-22,29,34-35H,7-10,13-16H2,(H2,33,38)/b12-6+ |
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| InChIKey | COKYMMANPAVKDA-WUXMJOGZSA-N |
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| XLogP | 4.87 |
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| TPSA | 91.22 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.62 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
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-[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?
The IUPAC name of 2-[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide (CID 57401954) is 2-[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide.
What is the SMILES notation for 2-[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?
The canonical SMILES for 2-[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide is NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?
The InChIKey is COKYMMANPAVKDA-WUXMJOGZSA-N. The full InChI is InChI=1S/C30H34F2N4O2/c31-25-11-5-19(17-26(25)32)6-12-28(37)36-15-13-21(14-16-36)29(30(33)38)35-22-9-7-20(8-10-22)24-18-34-27-4-2-1-3-23(24)27/h1-6,11-12,17-18,20-22,29,34-35H,7-10,13-16H2,(H2,33,38)/b12-6+.
What are the key properties of 2-[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide?
2-[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide has a molecular weight of 520.62 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide is sourced from PubChem (CID 57401954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).