About tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 58786500) has the molecular formula C30H42ClFN4O3
and a molecular weight of 561.14 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate |
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| PubChem CID | 58786500 |
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| Molecular Formula | C30H42ClFN4O3 |
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| Molecular Weight | 561.14 g/mol |
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| Exact Mass | 560.29 |
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| IUPAC Name | tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate |
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| SMILES | CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1 |
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| InChI | InChI=1S/C30H42ClFN4O3/c1-6-34(7-2)21-27(24-10-8-9-11-25(24)32)35-16-18-36(19-17-35)28(37)26(33-29(38)39-30(3,4)5)20-22-12-14-23(31)15-13-22/h8-15,26-27H,6-7,16-21H2,1-5H3,(H,33,38)/t26-,27?/m1/s1 |
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| InChIKey | YFBRPNQUAGJHDV-AVJYQCBHSA-N |
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| XLogP | 5.14 |
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| TPSA | 65.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.14 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 58786500) is tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is YFBRPNQUAGJHDV-AVJYQCBHSA-N. The full InChI is InChI=1S/C30H42ClFN4O3/c1-6-34(7-2)21-27(24-10-8-9-11-25(24)32)35-16-18-36(19-17-35)28(37)26(33-29(38)39-30(3,4)5)20-22-12-14-23(31)15-13-22/h8-15,26-27H,6-7,16-21H2,1-5H3,(H,33,38)/t26-,27?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 561.14 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58786500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).