(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine

C21H20F4N4O2S — CID 24906239

IUPAC(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C21H20F4N4O2S/c1-15-13-27(20-6-5-16(22)11-19(20)21(23,24)25)9-10-29(15)32(30,31)18-4-2-3-17(12-18)28-8-7-26-14-28/h2-8,11-12,14-15H,9-10,13H2,1H3/t15-/m1/s1
InChIKeyOWXLGMVYEVITDZ-OAHLLOKOSA-N
MW468.48 g/mol
LogP3.93
Rot. Bonds4

About (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine (PubChem CID 24906239) has the molecular formula C21H20F4N4O2S and a molecular weight of 468.48 g/mol. Its IUPAC name is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine.

Molecular Properties

Compound Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine
PubChem CID24906239
Molecular FormulaC21H20F4N4O2S
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C21H20F4N4O2S/c1-15-13-27(20-6-5-16(22)11-19(20)21(23,24)25)9-10-29(15)32(30,31)18-4-2-3-17(12-18)28-8-7-26-14-28/h2-8,11-12,14-15H,9-10,13H2,1H3/t15-/m1/s1
InChIKeyOWXLGMVYEVITDZ-OAHLLOKOSA-N
XLogP3.93
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine?
The IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine (CID 24906239) is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine.
What is the SMILES notation for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine?
The canonical SMILES for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2ccnc2)c1.
What is the InChIKey of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine?
The InChIKey is OWXLGMVYEVITDZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20F4N4O2S/c1-15-13-27(20-6-5-16(22)11-19(20)21(23,24)25)9-10-29(15)32(30,31)18-4-2-3-17(12-18)28-8-7-26-14-28/h2-8,11-12,14-15H,9-10,13H2,1H3/t15-/m1/s1.
What are the key properties of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine?
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine has a molecular weight of 468.48 g/mol, XLogP of 3.93, 4 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]-1-(3-imidazol-1-ylphenyl)sulfonyl-2-methylpiperazine is sourced from PubChem (CID 24906239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).