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

C25H32F4N4O2S — CID 24906106

IUPAC(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylpiperazine
SMILESCC(C)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIInChI=1S/C25H32F4N4O2S/c1-18(2)30-9-11-31(12-10-30)21-5-4-6-22(16-21)36(34,35)33-14-13-32(17-19(33)3)24-8-7-20(26)15-23(24)25(27,28)29/h4-8,15-16,18-19H,9-14,17H2,1-3H3/t19-/m1/s1
InChIKeyOKLULYSRPLVXSO-LJQANCHMSA-N
MW528.62 g/mol
LogP4.27
Rot. Bonds5

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

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylpiperazine (PubChem CID 24906106) has the molecular formula C25H32F4N4O2S and a molecular weight of 528.62 g/mol. Its IUPAC name is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylpiperazine
PubChem CID24906106
Molecular FormulaC25H32F4N4O2S
Molecular Weight528.62 g/mol
Exact Mass528.22
IUPAC Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylpiperazine
SMILESCC(C)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIInChI=1S/C25H32F4N4O2S/c1-18(2)30-9-11-31(12-10-30)21-5-4-6-22(16-21)36(34,35)33-14-13-32(17-19(33)3)24-8-7-20(26)15-23(24)25(27,28)29/h4-8,15-16,18-19H,9-14,17H2,1-3H3/t19-/m1/s1
InChIKeyOKLULYSRPLVXSO-LJQANCHMSA-N
XLogP4.27
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Arylsulfonylpiperazine, 28
CID 44237029
1-[(4-Fluoro-3-methylphenyl)sulfonyl]-4-(2-methylphenyl)piperazine
CID 1259136
1-(2,6-Dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)sulfonyl]piperazine
CID 1262260
1-Benzenesulfonyl-4-o-tolyl-piperazine
CID 740952
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(4-methylpiperazin-1-yl)phenyl]sulfonyl}piperazine
CID 24906104
(2R)-1-{[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl}-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 24906105
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[(3-piperazin-1-ylphenyl)sulfonyl]piperazine
CID 24906147
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[(3-pyrrolidin-1-ylphenyl)sulfonyl]piperazine
CID 24906148
1-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]pyrrolidin-3-ol
CID 24906149
(3R)-1-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]pyrrolidin-3-ol
CID 24906190
(3S)-1-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]pyrrolidin-3-ol
CID 24906191
(2R)-1-[(2-Chloro-4-piperidin-1-ylphenyl)sulfonyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 44247842

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylpiperazine?
The IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylpiperazine (CID 24906106) is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylpiperazine.
What is the SMILES notation for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylpiperazine?
The canonical SMILES for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylpiperazine is CC(C)N1CCN(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-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylpiperazine?
The InChIKey is OKLULYSRPLVXSO-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32F4N4O2S/c1-18(2)30-9-11-31(12-10-30)21-5-4-6-22(16-21)36(34,35)33-14-13-32(17-19(33)3)24-8-7-20(26)15-23(24)25(27,28)29/h4-8,15-16,18-19H,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-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylpiperazine?
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylpiperazine has a molecular weight of 528.62 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 24906106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).