About tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate
tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 142536904) has the molecular formula C28H35ClF3N3O3
and a molecular weight of 554.05 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate |
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| PubChem CID | 142536904 |
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| Molecular Formula | C28H35ClF3N3O3 |
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| Molecular Weight | 554.05 g/mol |
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| Exact Mass | 553.23 |
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| IUPAC Name | tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate |
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| SMILES | CCCN(Cc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)cc1Cl |
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| InChI | InChI=1S/C28H35ClF3N3O3/c1-5-15-34(18-19-9-11-20(12-10-19)28(30,31)32)23-14-13-21(17-22(23)29)33-25(36)24-8-6-7-16-35(24)26(37)38-27(2,3)4/h9-14,17,24H,5-8,15-16,18H2,1-4H3,(H,33,36)/t24-/m1/s1 |
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| InChIKey | OFQVQCPZKRMGNI-XMMPIXPASA-N |
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| XLogP | 7.50 |
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| TPSA | 61.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.05 |
| LogP ≤ 5 | 7.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate (CID 142536904) is tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate is CCCN(Cc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is OFQVQCPZKRMGNI-XMMPIXPASA-N. The full InChI is InChI=1S/C28H35ClF3N3O3/c1-5-15-34(18-19-9-11-20(12-10-19)28(30,31)32)23-14-13-21(17-22(23)29)33-25(36)24-8-6-7-16-35(24)26(37)38-27(2,3)4/h9-14,17,24H,5-8,15-16,18H2,1-4H3,(H,33,36)/t24-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 554.05 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 142536904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).