2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

About 2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 59274668) has the molecular formula C30H39F6NO2Si and a molecular weight of 587.72 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name	2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID	59274668
Molecular Formula	C30H39F6NO2Si
Molecular Weight	587.72 g/mol
Exact Mass	587.27
IUPAC Name	2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILES	CC[Si](CC)(CC)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChI	InChI=1S/C30H39F6NO2Si/c1-4-40(5-2,6-3)18-16-26(22-7-11-24(12-8-22)29(31,32)33)37-17-15-21(20-28(38)39)19-27(37)23-9-13-25(14-10-23)30(34,35)36/h7-14,21,26-27H,4-6,15-20H2,1-3H3,(H,38,39)/t21-,26-,27+/m1/s1
InChIKey	LHHNLXILEGQXEW-ZFWHIUCFSA-N
XLogP	9.59
TPSA	40.54 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 59274668) is 2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC[Si](CC)(CC)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.

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

The InChIKey is LHHNLXILEGQXEW-ZFWHIUCFSA-N. The full InChI is InChI=1S/C30H39F6NO2Si/c1-4-40(5-2,6-3)18-16-26(22-7-11-24(12-8-22)29(31,32)33)37-17-15-21(20-28(38)39)19-27(37)23-9-13-25(14-10-23)30(34,35)36/h7-14,21,26-27H,4-6,15-20H2,1-3H3,(H,38,39)/t21-,26-,27+/m1/s1.

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

2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 587.72 g/mol, XLogP of 9.59, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 59274668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).