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

C23H27F4N3O2S — CID 57418370

IUPAC(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(C2CCNCC2)c1
InChIInChI=1S/C23H27F4N3O2S/c1-16-15-29(22-6-5-19(24)14-21(22)23(25,26)27)11-12-30(16)33(31,32)20-4-2-3-18(13-20)17-7-9-28-10-8-17/h2-6,13-14,16-17,28H,7-12,15H2,1H3/t16-/m1/s1
InChIKeyAAMRZAOUYTWCAG-MRXNPFEDSA-N
MW485.55 g/mol
LogP4.21
Rot. Bonds4

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

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine (PubChem CID 57418370) 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-4-ylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine
PubChem CID57418370
Molecular FormulaC23H27F4N3O2S
Molecular Weight485.55 g/mol
Exact Mass485.18
IUPAC Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(C2CCNCC2)c1
InChIInChI=1S/C23H27F4N3O2S/c1-16-15-29(22-6-5-19(24)14-21(22)23(25,26)27)11-12-30(16)33(31,32)20-4-2-3-18(13-20)17-7-9-28-10-8-17/h2-6,13-14,16-17,28H,7-12,15H2,1H3/t16-/m1/s1
InChIKeyAAMRZAOUYTWCAG-MRXNPFEDSA-N
XLogP4.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
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-4-ylphenyl)sulfonylpiperazine?
The IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine (CID 57418370) is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine.
What is the SMILES notation for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine?
The canonical SMILES for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(C2CCNCC2)c1.
What is the InChIKey of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine?
The InChIKey is AAMRZAOUYTWCAG-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27F4N3O2S/c1-16-15-29(22-6-5-19(24)14-21(22)23(25,26)27)11-12-30(16)33(31,32)20-4-2-3-18(13-20)17-7-9-28-10-8-17/h2-6,13-14,16-17,28H,7-12,15H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine?
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine has a molecular weight of 485.55 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 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-4-ylphenyl)sulfonylpiperazine is sourced from PubChem (CID 57418370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).