1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid

C32H38F3NO6S — CID 66672637

About 1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid

1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 66672637) has the molecular formula C32H38F3NO6S and a molecular weight of 621.72 g/mol. Its IUPAC name is 1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
• PubChem CID: 66672637
• Molecular Formula: C32H38F3NO6S
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.24
• IUPAC Name: 1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)Oc1ccc(CN2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H37NO4S.C2HF3O2/c1-30(2,3)35-28-11-5-23(6-12-28)21-31-19-17-24(18-20-31)22-34-27-13-7-25(8-14-27)26-9-15-29(16-10-26)36(4,32)33;3-2(4,5)1(6)7/h5-16,24H,17-22H2,1-4H3;(H,6,7)
• InChIKey: YQMMNAMXOAYFGQ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid (CID 66672637) is 1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid is CC(C)(C)Oc1ccc(CN2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?

The InChIKey is YQMMNAMXOAYFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4S.C2HF3O2/c1-30(2,3)35-28-11-5-23(6-12-28)21-31-19-17-24(18-20-31)22-34-27-13-7-25(8-14-27)26-9-15-29(16-10-26)36(4,32)33;3-2(4,5)1(6)7/h5-16,24H,17-22H2,1-4H3;(H,6,7).

What are the key properties of 1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?

1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 621.72 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66672637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).