About tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate
tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate (PubChem CID 69240648) has the molecular formula C33H36ClN5O4
and a molecular weight of 602.14 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate |
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| PubChem CID | 69240648 |
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| Molecular Formula | C33H36ClN5O4 |
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| Molecular Weight | 602.14 g/mol |
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| Exact Mass | 601.25 |
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| IUPAC Name | tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate |
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| SMILES | Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)n(-c2ccccc2Cl)n1 |
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| InChI | InChI=1S/C33H36ClN5O4/c1-22-21-30(39(37-22)28-11-7-5-9-26(28)34)42-29-12-8-6-10-27(29)36-31(40)35-25-15-13-23(14-16-25)24-17-19-38(20-18-24)32(41)43-33(2,3)4/h5-16,21,24H,17-20H2,1-4H3,(H2,35,36,40) |
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| InChIKey | NWOUTWITKRAOGJ-UHFFFAOYSA-N |
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| XLogP | 8.38 |
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| TPSA | 97.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.14 |
| LogP ≤ 5 | 8.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate (CID 69240648) is tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate is Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)n(-c2ccccc2Cl)n1.
What is the InChIKey of tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate?
The InChIKey is NWOUTWITKRAOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O4/c1-22-21-30(39(37-22)28-11-7-5-9-26(28)34)42-29-12-8-6-10-27(29)36-31(40)35-25-15-13-23(14-16-25)24-17-19-38(20-18-24)32(41)43-33(2,3)4/h5-16,21,24H,17-20H2,1-4H3,(H2,35,36,40).
What are the key properties of tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate has a molecular weight of 602.14 g/mol, XLogP of 8.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 69240648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).