About tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 139304532) has the molecular formula C30H41F3N6O3
and a molecular weight of 590.69 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate |
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| PubChem CID | 139304532 |
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| Molecular Formula | C30H41F3N6O3 |
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| Molecular Weight | 590.69 g/mol |
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| Exact Mass | 590.32 |
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| IUPAC Name | tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate |
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| SMILES | CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C3(C(F)(F)F)CCCCN3)cc2)CCN(C(=O)OC(C)(C)C)CC1 |
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| InChI | InChI=1S/C30H41F3N6O3/c1-5-28(14-18-39(19-15-28)26(41)42-27(2,3)4)38-22-12-17-35-25(40)23(22)24(34)37-21-10-8-20(9-11-21)29(30(31,32)33)13-6-7-16-36-29/h8-12,17,36H,5-7,13-16,18-19H2,1-4H3,(H2,34,37)(H2,35,38,40) |
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| InChIKey | WHUXBMNXFFHCAM-UHFFFAOYSA-N |
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| XLogP | 5.53 |
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| TPSA | 124.84 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.69 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 139304532) is tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C3(C(F)(F)F)CCCCN3)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is WHUXBMNXFFHCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N6O3/c1-5-28(14-18-39(19-15-28)26(41)42-27(2,3)4)38-22-12-17-35-25(40)23(22)24(34)37-21-10-8-20(9-11-21)29(30(31,32)33)13-6-7-16-36-29/h8-12,17,36H,5-7,13-16,18-19H2,1-4H3,(H2,34,37)(H2,35,38,40).
What are the key properties of tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 590.69 g/mol, XLogP of 5.53, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139304532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).