2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid

C23H31F8NO2Si — CID 46225361

About 2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid

2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid (PubChem CID 46225361) has the molecular formula C23H31F8NO2Si and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid
• PubChem CID: 46225361
• Molecular Formula: C23H31F8NO2Si
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.20
• IUPAC Name: 2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid
• SMILES: C[Si](C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C23H31F8NO2Si/c1-35(2,3)13-9-17(8-10-22(26,27)28)32-12-11-21(24,25)18(14-19(33)34)20(32)15-4-6-16(7-5-15)23(29,30)31/h4-7,17-18,20H,8-14H2,1-3H3,(H,33,34)/t17?,18-,20?/m1/s1
• InChIKey: XCIBTYSKLIBYCP-QPIRBTGLSA-N
• XLogP: 7.62
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid (CID 46225361) is 2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid is C[Si](C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid?

The InChIKey is XCIBTYSKLIBYCP-QPIRBTGLSA-N. The full InChI is InChI=1S/C23H31F8NO2Si/c1-35(2,3)13-9-17(8-10-22(26,27)28)32-12-11-21(24,25)18(14-19(33)34)20(32)15-4-6-16(7-5-15)23(29,30)31/h4-7,17-18,20H,8-14H2,1-3H3,(H,33,34)/t17?,18-,20?/m1/s1.

What are the key properties of 2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid?

2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid has a molecular weight of 533.58 g/mol, XLogP of 7.62, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 46225361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).