3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid

C19H18F4N2O4S — CID 57418319

IUPAC3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H18F4N2O4S/c1-12-11-24(17-6-5-14(20)10-16(17)19(21,22)23)7-8-25(12)30(28,29)15-4-2-3-13(9-15)18(26)27/h2-6,9-10,12H,7-8,11H2,1H3,(H,26,27)/t12-/m1/s1
InChIKeyAIHOIOJVYMXMAP-GFCCVEGCSA-N
MW446.42 g/mol
LogP3.44
Rot. Bonds4

About 3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid

3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid (PubChem CID 57418319) has the molecular formula C19H18F4N2O4S and a molecular weight of 446.42 g/mol. Its IUPAC name is 3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid
PubChem CID57418319
Molecular FormulaC19H18F4N2O4S
Molecular Weight446.42 g/mol
Exact Mass446.09
IUPAC Name3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C19H18F4N2O4S/c1-12-11-24(17-6-5-14(20)10-16(17)19(21,22)23)7-8-25(12)30(28,29)15-4-2-3-13(9-15)18(26)27/h2-6,9-10,12H,7-8,11H2,1H3,(H,26,27)/t12-/m1/s1
InChIKeyAIHOIOJVYMXMAP-GFCCVEGCSA-N
XLogP3.44
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine
CID 57418370
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 87494212
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine
CID 57418361
4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine
CID 91101131
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine
CID 57418372
N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide
CID 57461999
[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate
CID 68552079
2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole
CID 70824124
4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 57418330
1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid
CID 68550937
1-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid
CID 68550932

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid (CID 57418319) is 3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is AIHOIOJVYMXMAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18F4N2O4S/c1-12-11-24(17-6-5-14(20)10-16(17)19(21,22)23)7-8-25(12)30(28,29)15-4-2-3-13(9-15)18(26)27/h2-6,9-10,12H,7-8,11H2,1H3,(H,26,27)/t12-/m1/s1.
What are the key properties of 3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid?
3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 446.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 57418319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).