About [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 2487390) has the molecular formula C25H25F3N2O5S
and a molecular weight of 522.55 g/mol. Its IUPAC name is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.
Molecular Properties
| Compound Name | [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate |
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| PubChem CID | 2487390 |
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| Molecular Formula | C25H25F3N2O5S |
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| Molecular Weight | 522.55 g/mol |
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| Exact Mass | 522.14 |
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| IUPAC Name | [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate |
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| SMILES | C[C@@H](OC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NCCC1=CCCCC1 |
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| InChI | InChI=1S/C25H25F3N2O5S/c1-16(23(31)29-14-13-17-7-3-2-4-8-17)35-24(32)19-9-5-6-10-21(19)36-22-12-11-18(25(26,27)28)15-20(22)30(33)34/h5-7,9-12,15-16H,2-4,8,13-14H2,1H3,(H,29,31)/t16-/m1/s1 |
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| InChIKey | YPBFCMVYXWASDD-MRXNPFEDSA-N |
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| XLogP | 6.32 |
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| TPSA | 98.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.55 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 2487390) is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is C[C@@H](OC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NCCC1=CCCCC1.
What is the InChIKey of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is YPBFCMVYXWASDD-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25F3N2O5S/c1-16(23(31)29-14-13-17-7-3-2-4-8-17)35-24(32)19-9-5-6-10-21(19)36-22-12-11-18(25(26,27)28)15-20(22)30(33)34/h5-7,9-12,15-16H,2-4,8,13-14H2,1H3,(H,29,31)/t16-/m1/s1.
What are the key properties of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 522.55 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 2487390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).