About [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate
[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate (PubChem CID 23648375) has the molecular formula C26H38F3N3O5
and a molecular weight of 529.60 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate.
Molecular Properties
| Compound Name | [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate |
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| PubChem CID | 23648375 |
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| Molecular Formula | C26H38F3N3O5 |
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| Molecular Weight | 529.60 g/mol |
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| Exact Mass | 529.28 |
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| IUPAC Name | [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate |
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| SMILES | CC(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/C26H38F3N3O5/c1-18(2)22(17-30-20-8-10-21(11-9-20)37-26(27,28)29)31-25(34)36-23(16-19-6-4-3-5-7-19)24(33)32-12-14-35-15-13-32/h8-11,18-19,22-23,30H,3-7,12-17H2,1-2H3,(H,31,34)/t22-,23+/m1/s1 |
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| InChIKey | PJMGUOBHINXUAY-PKTZIBPZSA-N |
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| XLogP | 4.95 |
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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 | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.60 |
| LogP ≤ 5 | 4.95 |
| 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)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate?
The IUPAC name of [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate (CID 23648375) is [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate.
What is the SMILES notation for [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate?
The canonical SMILES for [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate is CC(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)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate?
The InChIKey is PJMGUOBHINXUAY-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H38F3N3O5/c1-18(2)22(17-30-20-8-10-21(11-9-20)37-26(27,28)29)31-25(34)36-23(16-19-6-4-3-5-7-19)24(33)32-12-14-35-15-13-32/h8-11,18-19,22-23,30H,3-7,12-17H2,1-2H3,(H,31,34)/t22-,23+/m1/s1.
What are the key properties of [(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate?
[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate has a molecular weight of 529.60 g/mol, XLogP of 4.95, 10 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)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]carbamate is sourced from PubChem (CID 23648375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).