About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide (PubChem CID 44529607) has the molecular formula C27H29ClF3N5O2
and a molecular weight of 548.01 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide.
Molecular Properties
| Compound Name | N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide |
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| PubChem CID | 44529607 |
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| Molecular Formula | C27H29ClF3N5O2 |
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| Molecular Weight | 548.01 g/mol |
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| Exact Mass | 547.20 |
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| IUPAC Name | N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide |
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| SMILES | N#Cc1ccc(/C=C/C(=O)NCCCCCN2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 |
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| InChI | InChI=1S/C27H29ClF3N5O2/c28-24-10-9-22(18-23(24)27(29,30)31)34-26(38)36-16-14-35(15-17-36)13-3-1-2-12-33-25(37)11-8-20-4-6-21(19-32)7-5-20/h4-11,18H,1-3,12-17H2,(H,33,37)(H,34,38)/b11-8+ |
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| InChIKey | YNOXEAZXTRYBJM-DHZHZOJOSA-N |
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| XLogP | 5.38 |
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| TPSA | 88.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.01 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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 N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide (CID 44529607) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide is N#Cc1ccc(/C=C/C(=O)NCCCCCN2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide?
The InChIKey is YNOXEAZXTRYBJM-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H29ClF3N5O2/c28-24-10-9-22(18-23(24)27(29,30)31)34-26(38)36-16-14-35(15-17-36)13-3-1-2-12-33-25(37)11-8-20-4-6-21(19-32)7-5-20/h4-11,18H,1-3,12-17H2,(H,33,37)(H,34,38)/b11-8+.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide has a molecular weight of 548.01 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[5-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide is sourced from PubChem (CID 44529607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).