(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine

C21H21F7N2O2S — CID 178047184

IUPAC(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine
SMILESCC(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c1)C(F)(F)F
InChIInChI=1S/C21H21F7N2O2S/c1-13-12-29(19-7-6-16(22)11-18(19)21(26,27)28)8-9-30(13)33(31,32)17-5-3-4-15(10-17)14(2)20(23,24)25/h3-7,10-11,13-14H,8-9,12H2,1-2H3/t13-,14?/m1/s1
InChIKeyTWVFSZXAIQVLPS-KWCCSABGSA-N
MW498.46 g/mol
LogP5.41
Rot. Bonds4

About (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine (PubChem CID 178047184) has the molecular formula C21H21F7N2O2S and a molecular weight of 498.46 g/mol. Its IUPAC name is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine
PubChem CID178047184
Molecular FormulaC21H21F7N2O2S
Molecular Weight498.46 g/mol
Exact Mass498.12
IUPAC Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine
SMILESCC(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c1)C(F)(F)F
InChIInChI=1S/C21H21F7N2O2S/c1-13-12-29(19-7-6-16(22)11-18(19)21(26,27)28)8-9-30(13)33(31,32)17-5-3-4-15(10-17)14(2)20(23,24)25/h3-7,10-11,13-14H,8-9,12H2,1-2H3/t13-,14?/m1/s1
InChIKeyTWVFSZXAIQVLPS-KWCCSABGSA-N
XLogP5.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine?
The IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine (CID 178047184) is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine.
What is the SMILES notation for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine?
The canonical SMILES for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine is CC(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c1)C(F)(F)F.
What is the InChIKey of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine?
The InChIKey is TWVFSZXAIQVLPS-KWCCSABGSA-N. The full InChI is InChI=1S/C21H21F7N2O2S/c1-13-12-29(19-7-6-16(22)11-18(19)21(26,27)28)8-9-30(13)33(31,32)17-5-3-4-15(10-17)14(2)20(23,24)25/h3-7,10-11,13-14H,8-9,12H2,1-2H3/t13-,14?/m1/s1.
What are the key properties of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine?
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine has a molecular weight of 498.46 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 178047184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).