(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-1-ylphenyl)sulfonylpiperazine

C23H27F4N3O2S — CID 24906102

IUPAC(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-1-ylphenyl)sulfonylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCCC2)c1
InChIInChI=1S/C23H27F4N3O2S/c1-17-16-29(22-9-8-18(24)14-21(22)23(25,26)27)12-13-30(17)33(31,32)20-7-5-6-19(15-20)28-10-3-2-4-11-28/h5-9,14-15,17H,2-4,10-13,16H2,1H3/t17-/m1/s1
InChIKeyBNJKKTXCOINHEU-QGZVFWFLSA-N
MW485.55 g/mol
LogP4.73
Rot. Bonds4

About (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-1-ylphenyl)sulfonylpiperazine

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-1-ylphenyl)sulfonylpiperazine (PubChem CID 24906102) has the molecular formula C23H27F4N3O2S and a molecular weight of 485.55 g/mol. Its IUPAC name is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-1-ylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-1-ylphenyl)sulfonylpiperazine
PubChem CID24906102
Molecular FormulaC23H27F4N3O2S
Molecular Weight485.55 g/mol
Exact Mass485.18
IUPAC Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-1-ylphenyl)sulfonylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCCC2)c1
InChIInChI=1S/C23H27F4N3O2S/c1-17-16-29(22-9-8-18(24)14-21(22)23(25,26)27)12-13-30(17)33(31,32)20-7-5-6-19(15-20)28-10-3-2-4-11-28/h5-9,14-15,17H,2-4,10-13,16H2,1H3/t17-/m1/s1
InChIKeyBNJKKTXCOINHEU-QGZVFWFLSA-N
XLogP4.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.73
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-piperidin-1-ylphenyl)sulfonylpiperazine?
The IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-1-ylphenyl)sulfonylpiperazine (CID 24906102) is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-1-ylphenyl)sulfonylpiperazine.
What is the SMILES notation for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-1-ylphenyl)sulfonylpiperazine?
The canonical SMILES for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-1-ylphenyl)sulfonylpiperazine is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCCC2)c1.
What is the InChIKey of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-1-ylphenyl)sulfonylpiperazine?
The InChIKey is BNJKKTXCOINHEU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27F4N3O2S/c1-17-16-29(22-9-8-18(24)14-21(22)23(25,26)27)12-13-30(17)33(31,32)20-7-5-6-19(15-20)28-10-3-2-4-11-28/h5-9,14-15,17H,2-4,10-13,16H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-1-ylphenyl)sulfonylpiperazine?
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-1-ylphenyl)sulfonylpiperazine has a molecular weight of 485.55 g/mol, XLogP of 4.73, 4 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-piperidin-1-ylphenyl)sulfonylpiperazine is sourced from PubChem (CID 24906102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).