(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine

C26H33F4N3O2S — CID 57418372

About (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine (PubChem CID 57418372) has the molecular formula C26H33F4N3O2S and a molecular weight of 527.63 g/mol. Its IUPAC name is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine.

Molecular Properties

• Compound Name: (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine
• PubChem CID: 57418372
• Molecular Formula: C26H33F4N3O2S
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.22
• IUPAC Name: (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine
• SMILES: CC(C)N1CCC(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
• InChI: InChI=1S/C26H33F4N3O2S/c1-18(2)31-11-9-20(10-12-31)21-5-4-6-23(15-21)36(34,35)33-14-13-32(17-19(33)3)25-8-7-22(27)16-24(25)26(28,29)30/h4-8,15-16,18-20H,9-14,17H2,1-3H3/t19-/m1/s1
• InChIKey: HOKSMFMCDVIPPX-LJQANCHMSA-N
• XLogP: 5.33
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine?

The IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine (CID 57418372) is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine.

What is the SMILES notation for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine?

The canonical SMILES for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine is CC(C)N1CCC(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1.

What is the InChIKey of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine?

The InChIKey is HOKSMFMCDVIPPX-LJQANCHMSA-N. The full InChI is InChI=1S/C26H33F4N3O2S/c1-18(2)31-11-9-20(10-12-31)21-5-4-6-23(15-21)36(34,35)33-14-13-32(17-19(33)3)25-8-7-22(27)16-24(25)26(28,29)30/h4-8,15-16,18-20H,9-14,17H2,1-3H3/t19-/m1/s1.

What are the key properties of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine?

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine has a molecular weight of 527.63 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 57418372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).