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

C22H26F4N4O2S — CID 24906147

IUPAC(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperazin-1-ylphenyl)sulfonylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCNCC2)c1
InChIInChI=1S/C22H26F4N4O2S/c1-16-15-29(21-6-5-17(23)13-20(21)22(24,25)26)11-12-30(16)33(31,32)19-4-2-3-18(14-19)28-9-7-27-8-10-28/h2-6,13-14,16,27H,7-12,15H2,1H3/t16-/m1/s1
InChIKeyXAZFIGFWOPNZJX-MRXNPFEDSA-N
MW486.54 g/mol
LogP3.15
Rot. Bonds4

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

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperazin-1-ylphenyl)sulfonylpiperazine (PubChem CID 24906147) has the molecular formula C22H26F4N4O2S and a molecular weight of 486.54 g/mol. Its IUPAC name is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperazin-1-ylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperazin-1-ylphenyl)sulfonylpiperazine
PubChem CID24906147
Molecular FormulaC22H26F4N4O2S
Molecular Weight486.54 g/mol
Exact Mass486.17
IUPAC Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperazin-1-ylphenyl)sulfonylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCNCC2)c1
InChIInChI=1S/C22H26F4N4O2S/c1-16-15-29(21-6-5-17(23)13-20(21)22(24,25)26)11-12-30(16)33(31,32)19-4-2-3-18(14-19)28-9-7-27-8-10-28/h2-6,13-14,16,27H,7-12,15H2,1H3/t16-/m1/s1
InChIKeyXAZFIGFWOPNZJX-MRXNPFEDSA-N
XLogP3.15
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperazin-1-ylphenyl)sulfonylpiperazine?
The IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperazin-1-ylphenyl)sulfonylpiperazine (CID 24906147) is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperazin-1-ylphenyl)sulfonylpiperazine.
What is the SMILES notation for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperazin-1-ylphenyl)sulfonylpiperazine?
The canonical SMILES for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperazin-1-ylphenyl)sulfonylpiperazine is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCNCC2)c1.
What is the InChIKey of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperazin-1-ylphenyl)sulfonylpiperazine?
The InChIKey is XAZFIGFWOPNZJX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26F4N4O2S/c1-16-15-29(21-6-5-17(23)13-20(21)22(24,25)26)11-12-30(16)33(31,32)19-4-2-3-18(14-19)28-9-7-27-8-10-28/h2-6,13-14,16,27H,7-12,15H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperazin-1-ylphenyl)sulfonylpiperazine?
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperazin-1-ylphenyl)sulfonylpiperazine has a molecular weight of 486.54 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 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-piperazin-1-ylphenyl)sulfonylpiperazine is sourced from PubChem (CID 24906147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).