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

C26H34F4N4O2S — CID 57418361

IUPAC(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine
SMILESCC(C)CN1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIInChI=1S/C26H34F4N4O2S/c1-19(2)17-31-9-11-32(12-10-31)22-5-4-6-23(16-22)37(35,36)34-14-13-33(18-20(34)3)25-8-7-21(27)15-24(25)26(28,29)30/h4-8,15-16,19-20H,9-14,17-18H2,1-3H3/t20-/m1/s1
InChIKeyKUPXQDIESJWQDR-HXUWFJFHSA-N
MW542.64 g/mol
LogP4.52
Rot. Bonds6

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

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine (PubChem CID 57418361) has the molecular formula C26H34F4N4O2S and a molecular weight of 542.64 g/mol. Its IUPAC name is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine
PubChem CID57418361
Molecular FormulaC26H34F4N4O2S
Molecular Weight542.64 g/mol
Exact Mass542.23
IUPAC Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine
SMILESCC(C)CN1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIInChI=1S/C26H34F4N4O2S/c1-19(2)17-31-9-11-32(12-10-31)22-5-4-6-23(16-22)37(35,36)34-14-13-33(18-20(34)3)25-8-7-21(27)15-24(25)26(28,29)30/h4-8,15-16,19-20H,9-14,17-18H2,1-3H3/t20-/m1/s1
InChIKeyKUPXQDIESJWQDR-HXUWFJFHSA-N
XLogP4.52
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine
CID 178047184
3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid
CID 57418319
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine
CID 57418372
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 87494212
N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide
CID 57461999
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine
CID 57418370
[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate
CID 68552079
4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine
CID 91101131
4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine
CID 91576678
2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole
CID 70824124
N-tert-butyl-3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylaniline
CID 57418394
4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 57418330

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine?
The IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine (CID 57418361) is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine.
What is the SMILES notation for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine?
The canonical SMILES for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine is CC(C)CN1CCN(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-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine?
The InChIKey is KUPXQDIESJWQDR-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34F4N4O2S/c1-19(2)17-31-9-11-32(12-10-31)22-5-4-6-23(16-22)37(35,36)34-14-13-33(18-20(34)3)25-8-7-21(27)15-24(25)26(28,29)30/h4-8,15-16,19-20H,9-14,17-18H2,1-3H3/t20-/m1/s1.
What are the key properties of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine?
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine has a molecular weight of 542.64 g/mol, XLogP of 4.52, 6 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-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine is sourced from PubChem (CID 57418361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).