About [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate
[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate (PubChem CID 23648373) has the molecular formula C24H34F3N3O5
and a molecular weight of 501.55 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate.
Molecular Properties
| Compound Name | [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate |
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| PubChem CID | 23648373 |
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| Molecular Formula | C24H34F3N3O5 |
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| Molecular Weight | 501.55 g/mol |
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| Exact Mass | 501.25 |
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| IUPAC Name | [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate |
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| SMILES | C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1 |
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| InChI | InChI=1S/C24H34F3N3O5/c1-17(16-28-19-7-9-20(10-8-19)35-24(25,26)27)29-23(32)34-21(15-18-5-3-2-4-6-18)22(31)30-11-13-33-14-12-30/h7-10,17-18,21,28H,2-6,11-16H2,1H3,(H,29,32)/t17-,21-/m0/s1 |
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| InChIKey | KRPHKEJLLOAKFV-UWJYYQICSA-N |
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| XLogP | 4.31 |
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| TPSA | 89.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.55 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate?
The IUPAC name of [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate (CID 23648373) is [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate.
What is the SMILES notation for [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate?
The canonical SMILES for [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate is C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1.
What is the InChIKey of [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate?
The InChIKey is KRPHKEJLLOAKFV-UWJYYQICSA-N. The full InChI is InChI=1S/C24H34F3N3O5/c1-17(16-28-19-7-9-20(10-8-19)35-24(25,26)27)29-23(32)34-21(15-18-5-3-2-4-6-18)22(31)30-11-13-33-14-12-30/h7-10,17-18,21,28H,2-6,11-16H2,1H3,(H,29,32)/t17-,21-/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate?
[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate has a molecular weight of 501.55 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate is sourced from PubChem (CID 23648373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).