About ethane;methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate
ethane;methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate (PubChem CID 143452124) has the molecular formula C36H41FN4O4
and a molecular weight of 612.75 g/mol. Its IUPAC name is ethane;methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate.
Molecular Properties
| Compound Name | ethane;methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate |
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| PubChem CID | 143452124 |
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| Molecular Formula | C36H41FN4O4 |
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| Molecular Weight | 612.75 g/mol |
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| Exact Mass | 612.31 |
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| IUPAC Name | ethane;methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate |
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| SMILES | CC.COC(=O)c1ccc(C2CCN(C(=O)c3cccc(NC(=O)c4cnn(C(C)(C)C)c4-c4ccc(F)cc4)c3)CC2)cc1 |
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| InChI | InChI=1S/C34H35FN4O4.C2H6/c1-34(2,3)39-30(24-12-14-27(35)15-13-24)29(21-36-39)31(40)37-28-7-5-6-26(20-28)32(41)38-18-16-23(17-19-38)22-8-10-25(11-9-22)33(42)43-4;1-2/h5-15,20-21,23H,16-19H2,1-4H3,(H,37,40);1-2H3 |
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| InChIKey | WRLZSEUTHMPNJX-UHFFFAOYSA-N |
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| XLogP | 7.53 |
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| TPSA | 93.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.75 |
| LogP ≤ 5 | 7.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of ethane;methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate?
The IUPAC name of ethane;methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate (CID 143452124) is ethane;methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate.
What is the SMILES notation for ethane;methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate?
The canonical SMILES for ethane;methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate is CC.COC(=O)c1ccc(C2CCN(C(=O)c3cccc(NC(=O)c4cnn(C(C)(C)C)c4-c4ccc(F)cc4)c3)CC2)cc1.
What is the InChIKey of ethane;methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate?
The InChIKey is WRLZSEUTHMPNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O4.C2H6/c1-34(2,3)39-30(24-12-14-27(35)15-13-24)29(21-36-39)31(40)37-28-7-5-6-26(20-28)32(41)38-18-16-23(17-19-38)22-8-10-25(11-9-22)33(42)43-4;1-2/h5-15,20-21,23H,16-19H2,1-4H3,(H,37,40);1-2H3.
What are the key properties of ethane;methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate?
ethane;methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate has a molecular weight of 612.75 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 143452124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).