methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate

C23H23F6NO5S — CID 170542049

About methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate

methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate (PubChem CID 170542049) has the molecular formula C23H23F6NO5S and a molecular weight of 539.49 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate
• PubChem CID: 170542049
• Molecular Formula: C23H23F6NO5S
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.12
• IUPAC Name: methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1C[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CN(Cc2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C23H23F6NO5S/c1-34-21(31)11-16-10-18(17-4-8-20(9-5-17)35-36(32,33)23(27,28)29)14-30(13-16)12-15-2-6-19(7-3-15)22(24,25)26/h2-9,16,18H,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: RHXKEDHPUAIPDH-FUHWJXTLSA-N
• XLogP: 5.10
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate?

The IUPAC name of methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate (CID 170542049) is methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CN(Cc2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate?

The InChIKey is RHXKEDHPUAIPDH-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H23F6NO5S/c1-34-21(31)11-16-10-18(17-4-8-20(9-5-17)35-36(32,33)23(27,28)29)14-30(13-16)12-15-2-6-19(7-3-15)22(24,25)26/h2-9,16,18H,10-14H2,1H3/t16-,18+/m0/s1.

What are the key properties of methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate?

methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate has a molecular weight of 539.49 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,5S)-1-[[4-(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethylsulfonyloxy)phenyl]piperidin-3-yl]acetate is sourced from PubChem (CID 170542049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).