About 4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 44529602) has the molecular formula C26H29Cl2F3N4O2
and a molecular weight of 557.44 g/mol. Its IUPAC name is 4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
Molecular Properties
| Compound Name | 4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide |
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| PubChem CID | 44529602 |
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| Molecular Formula | C26H29Cl2F3N4O2 |
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| Molecular Weight | 557.44 g/mol |
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| Exact Mass | 556.16 |
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| IUPAC Name | 4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide |
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| SMILES | O=C(/C=C/c1ccc(Cl)cc1)NCCCCCN1CCN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 |
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| InChI | InChI=1S/C26H29Cl2F3N4O2/c27-20-7-4-19(5-8-20)6-11-24(36)32-12-2-1-3-13-34-14-16-35(17-15-34)25(37)33-21-9-10-23(28)22(18-21)26(29,30)31/h4-11,18H,1-3,12-17H2,(H,32,36)(H,33,37)/b11-6+ |
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| InChIKey | BUBOVRBSDDJFIC-IZZDOVSWSA-N |
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| XLogP | 6.16 |
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| TPSA | 64.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.44 |
| LogP ≤ 5 | 6.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 44529602) is 4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(/C=C/c1ccc(Cl)cc1)NCCCCCN1CCN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is BUBOVRBSDDJFIC-IZZDOVSWSA-N. The full InChI is InChI=1S/C26H29Cl2F3N4O2/c27-20-7-4-19(5-8-20)6-11-24(36)32-12-2-1-3-13-34-14-16-35(17-15-34)25(37)33-21-9-10-23(28)22(18-21)26(29,30)31/h4-11,18H,1-3,12-17H2,(H,32,36)(H,33,37)/b11-6+.
What are the key properties of 4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 557.44 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 44529602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).