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

C26H33F4N3O2S — CID 57418372

IUPAC(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine
SMILESCC(C)N1CCC(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIInChI=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
InChIKeyHOKSMFMCDVIPPX-LJQANCHMSA-N
MW527.63 g/mol
LogP5.33
Rot. Bonds5

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 CID57418372
Molecular FormulaC26H33F4N3O2S
Molecular Weight527.63 g/mol
Exact Mass527.22
IUPAC Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine
SMILESCC(C)N1CCC(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIInChI=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
InChIKeyHOKSMFMCDVIPPX-LJQANCHMSA-N
XLogP5.33
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).