(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one

C₁₉H₂₅F₃N₂O₆ — CID 10788941

About (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 10788941) has the molecular formula C₁₉H₂₅F₃N₂O₆ and a molecular weight of 434.41 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
• PubChem CID: 10788941
• Molecular Formula: C₁₉H₂₅F₃N₂O₆
• Molecular Weight: 434.41 g/mol
• Exact Mass: 434.17
• IUPAC Name: (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
• SMILES: COc1cc(C(=O)N2CCN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@H]2C)cc(OC)c1OC
• InChI: InChI=1S/C19H25F3N2O6/c1-11-10-23(17(26)18(2,27)19(20,21)22)6-7-24(11)16(25)12-8-13(28-3)15(30-5)14(9-12)29-4/h8-9,11,27H,6-7,10H2,1-5H3/t11-,18-/m1/s1
• InChIKey: UGXPDIGRDIXCGO-ADLMAVQZSA-N
• XLogP: 1.70
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.41
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one?

The IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one (CID 10788941) is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one is COc1cc(C(=O)N2CCN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@H]2C)cc(OC)c1OC.

What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one?

The InChIKey is UGXPDIGRDIXCGO-ADLMAVQZSA-N. The full InChI is InChI=1S/C19H25F3N2O6/c1-11-10-23(17(26)18(2,27)19(20,21)22)6-7-24(11)16(25)12-8-13(28-3)15(30-5)14(9-12)29-4/h8-9,11,27H,6-7,10H2,1-5H3/t11-,18-/m1/s1.

What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one?

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 434.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 10788941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10788941 — identifiers, structure, computed properties (public domain)

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