About N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide (PubChem CID 74229224) has the molecular formula C29H28ClF3N4O3
and a molecular weight of 573.02 g/mol. Its IUPAC name is N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide.
Molecular Properties
| Compound Name | N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide |
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| PubChem CID | 74229224 |
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| Molecular Formula | C29H28ClF3N4O3 |
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| Molecular Weight | 573.02 g/mol |
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| Exact Mass | 572.18 |
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| IUPAC Name | N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide |
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| SMILES | O=C(NCCNC(=O)C1(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CCNCC1)c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C29H28ClF3N4O3/c30-22-11-7-20(8-12-22)25(38)35-17-18-36-27(40)28(13-15-34-16-14-28)37-26(39)24-4-2-1-3-23(24)19-5-9-21(10-6-19)29(31,32)33/h1-12,34H,13-18H2,(H,35,38)(H,36,40)(H,37,39) |
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| InChIKey | KRTNPBPICTWMOI-UHFFFAOYSA-N |
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| XLogP | 4.42 |
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| TPSA | 99.33 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 573.02 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
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 N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide?
The IUPAC name of N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide (CID 74229224) is N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide?
The canonical SMILES for N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide is O=C(NCCNC(=O)C1(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CCNCC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide?
The InChIKey is KRTNPBPICTWMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O3/c30-22-11-7-20(8-12-22)25(38)35-17-18-36-27(40)28(13-15-34-16-14-28)37-26(39)24-4-2-1-3-23(24)19-5-9-21(10-6-19)29(31,32)33/h1-12,34H,13-18H2,(H,35,38)(H,36,40)(H,37,39).
What are the key properties of N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide?
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide has a molecular weight of 573.02 g/mol, XLogP of 4.42, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 74229224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).