1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine

C24H21F5N2O3S — CID 3719423

IUPAC1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H21F5N2O3S/c25-19-9-5-17(6-10-19)23(18-7-11-20(26)12-8-18)30-13-15-31(16-14-30)35(32,33)22-4-2-1-3-21(22)34-24(27,28)29/h1-12,23H,13-16H2
InChIKeyCJHKEOMBFAZQRR-UHFFFAOYSA-N
MW512.50 g/mol
LogP4.96
Rot. Bonds6

About 1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine

1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine (PubChem CID 3719423) has the molecular formula C24H21F5N2O3S and a molecular weight of 512.50 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
PubChem CID3719423
Molecular FormulaC24H21F5N2O3S
Molecular Weight512.50 g/mol
Exact Mass512.12
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H21F5N2O3S/c25-19-9-5-17(6-10-19)23(18-7-11-20(26)12-8-18)30-13-15-31(16-14-30)35(32,33)22-4-2-1-3-21(22)34-24(27,28)29/h1-12,23H,13-16H2
InChIKeyCJHKEOMBFAZQRR-UHFFFAOYSA-N
XLogP4.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine (CID 3719423) is 1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine is O=S(=O)(c1ccccc1OC(F)(F)F)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The InChIKey is CJHKEOMBFAZQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N2O3S/c25-19-9-5-17(6-10-19)23(18-7-11-20(26)12-8-18)30-13-15-31(16-14-30)35(32,33)22-4-2-1-3-21(22)34-24(27,28)29/h1-12,23H,13-16H2.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine has a molecular weight of 512.50 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine is sourced from PubChem (CID 3719423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).