(2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one

C31H44F3NO3Si — CID 134970688

About (2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one

(2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one (PubChem CID 134970688) has the molecular formula C31H44F3NO3Si and a molecular weight of 563.78 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one
• PubChem CID: 134970688
• Molecular Formula: C31H44F3NO3Si
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.30
• IUPAC Name: (2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one
• SMILES: CO[C@@](C(=O)N1CCCC[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C31H44F3NO3Si/c1-22(2)39(23(3)4,24(5)6)38-28(25-16-10-8-11-17-25)27-20-14-15-21-35(27)29(36)30(37-7,31(32,33)34)26-18-12-9-13-19-26/h8-13,16-19,22-24,27-28H,14-15,20-21H2,1-7H3/t27-,28+,30-/m1/s1
• InChIKey: JIKJQKJBFBHPFY-OYKXOOMRSA-N
• XLogP: 8.41
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one?

The IUPAC name of (2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one (CID 134970688) is (2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for (2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for (2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one is CO[C@@](C(=O)N1CCCC[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1)(c1ccccc1)C(F)(F)F.

What is the InChIKey of (2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one?

The InChIKey is JIKJQKJBFBHPFY-OYKXOOMRSA-N. The full InChI is InChI=1S/C31H44F3NO3Si/c1-22(2)39(23(3)4,24(5)6)38-28(25-16-10-8-11-17-25)27-20-14-15-21-35(27)29(36)30(37-7,31(32,33)34)26-18-12-9-13-19-26/h8-13,16-19,22-24,27-28H,14-15,20-21H2,1-7H3/t27-,28+,30-/m1/s1.

What are the key properties of (2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one?

(2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one has a molecular weight of 563.78 g/mol, XLogP of 8.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 134970688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).