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

C21H19F7N2O3S — CID 53495833

IUPAC(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]sulfonylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@]2(C(F)(F)F)CO2)c1
InChIInChI=1S/C21H19F7N2O3S/c1-13-11-29(18-6-5-15(22)10-17(18)20(23,24)25)7-8-30(13)34(31,32)16-4-2-3-14(9-16)19(12-33-19)21(26,27)28/h2-6,9-10,13H,7-8,11-12H2,1H3/t13-,19-/m1/s1
InChIKeyFWAUTIGNRYASJY-BFUOFWGJSA-N
MW512.45 g/mol
LogP4.53
Rot. Bonds4

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

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]sulfonylpiperazine (PubChem CID 53495833) has the molecular formula C21H19F7N2O3S and a molecular weight of 512.45 g/mol. Its IUPAC name is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]sulfonylpiperazine
PubChem CID53495833
Molecular FormulaC21H19F7N2O3S
Molecular Weight512.45 g/mol
Exact Mass512.10
IUPAC Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]sulfonylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@]2(C(F)(F)F)CO2)c1
InChIInChI=1S/C21H19F7N2O3S/c1-13-11-29(18-6-5-15(22)10-17(18)20(23,24)25)7-8-30(13)34(31,32)16-4-2-3-14(9-16)19(12-33-19)21(26,27)28/h2-6,9-10,13H,7-8,11-12H2,1H3/t13-,19-/m1/s1
InChIKeyFWAUTIGNRYASJY-BFUOFWGJSA-N
XLogP4.53
TPSA53.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(R)-1,1,1-trifluoro-2-(3-((R)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazin-1-ylsulfonyl)phenyl)propan-2-ol
CID 16721125
(2R)-4-(4-Fluoro-2-(trifluoromethyl)phenyl)-1-(4-methoxyphenylsulfonyl)-2-methylpiperazine
CID 44248580
N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 72724685
1-Phenyl-4-(3-phenyloxiran-2-yl)sulfonylpiperazine
CID 13728505
1-(3-Phenyloxiran-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 13728508
[3-[(1S)-1,2-Dihydroxy-1-(trifluoromethyl)ethyl]phenyl][(2R)-4-[2-(trifluoromethyl)-4-fluorophenyl]-2-methylpiperazino] sulfone
CID 53495832
2-[3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-1lambda6,2-benzothiazine 1,1-dioxide
CID 12111753
(2S)-1,1,1-trifluoro-2-[4-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol
CID 23648634
(2R)-1,1,1-trifluoro-2-[4-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol
CID 23648635
2-[3-[(2R)-4-[4-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
CID 24996934
N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]benzenesulfonamide
CID 45281207
1,1,1-trifluoro-2-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]propan-2-ol
CID 53496382

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]sulfonylpiperazine?
The IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]sulfonylpiperazine (CID 53495833) is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]sulfonylpiperazine.
What is the SMILES notation for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]sulfonylpiperazine?
The canonical SMILES for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]sulfonylpiperazine is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@]2(C(F)(F)F)CO2)c1.
What is the InChIKey of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]sulfonylpiperazine?
The InChIKey is FWAUTIGNRYASJY-BFUOFWGJSA-N. The full InChI is InChI=1S/C21H19F7N2O3S/c1-13-11-29(18-6-5-15(22)10-17(18)20(23,24)25)7-8-30(13)34(31,32)16-4-2-3-14(9-16)19(12-33-19)21(26,27)28/h2-6,9-10,13H,7-8,11-12H2,1H3/t13-,19-/m1/s1.
What are the key properties of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]sulfonylpiperazine?
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]sulfonylpiperazine has a molecular weight of 512.45 g/mol, XLogP of 4.53, 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-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]sulfonylpiperazine is sourced from PubChem (CID 53495833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).