ROR agonist-1

C₂₁H₂₀F₆N₂O₅S — CID 138454290

About ROR agonist-1

ROR agonist-1 (PubChem CID 138454290) has the molecular formula C₂₁H₂₀F₆N₂O₅S and a molecular weight of 526.46 g/mol. Its IUPAC name is (2R)-2-acetamido-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: ROR agonist-1
• PubChem CID: 138454290
• Molecular Formula: C₂₁H₂₀F₆N₂O₅S
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.10
• IUPAC Name: (2R)-2-acetamido-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
• SMILES: CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C21H20F6N2O5S/c1-3-35(33,34)16-10-4-13(5-11-16)17(28-12(2)30)18(31)29-15-8-6-14(7-9-15)19(32,20(22,23)24)21(25,26)27/h4-11,17,32H,3H2,1-2H3,(H,28,30)(H,29,31)/t17-/m1/s1
• InChIKey: HJJYGXDBXQAVQG-QGZVFWFLSA-N
• XLogP: 3.61
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ROR agonist-1?

The IUPAC name of ROR agonist-1 (CID 138454290) is (2R)-2-acetamido-2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide.

What is the SMILES notation for ROR agonist-1?

The canonical SMILES for ROR agonist-1 is CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.

What is the InChIKey of ROR agonist-1?

The InChIKey is HJJYGXDBXQAVQG-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20F6N2O5S/c1-3-35(33,34)16-10-4-13(5-11-16)17(28-12(2)30)18(31)29-15-8-6-14(7-9-15)19(32,20(22,23)24)21(25,26)27/h4-11,17,32H,3H2,1-2H3,(H,28,30)(H,29,31)/t17-/m1/s1.

What are the key properties of ROR agonist-1?

ROR agonist-1 has a molecular weight of 526.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ROR agonist-1 is sourced from PubChem (CID 138454290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138454290 — identifiers, structure, computed properties (public domain)

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