[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone

C19H16F6N2O3S — CID 13458368

IUPAC[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H16F6N2O3S/c20-18(21,22)14-10-15(19(23,24)25)12-16(11-14)31(29,30)27-8-6-26(7-9-27)17(28)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2
InChIKeyPIYWKJKVVMSCGG-UHFFFAOYSA-N
MW466.40 g/mol
LogP3.87
Rot. Bonds3

About [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone

[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone (PubChem CID 13458368) has the molecular formula C19H16F6N2O3S and a molecular weight of 466.40 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone
PubChem CID13458368
Molecular FormulaC19H16F6N2O3S
Molecular Weight466.40 g/mol
Exact Mass466.08
IUPAC Name[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H16F6N2O3S/c20-18(21,22)14-10-15(19(23,24)25)12-16(11-14)31(29,30)27-8-6-26(7-9-27)17(28)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2
InChIKeyPIYWKJKVVMSCGG-UHFFFAOYSA-N
XLogP3.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone (CID 13458368) is [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone?
The InChIKey is PIYWKJKVVMSCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O3S/c20-18(21,22)14-10-15(19(23,24)25)12-16(11-14)31(29,30)27-8-6-26(7-9-27)17(28)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2.
What are the key properties of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone?
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone has a molecular weight of 466.40 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 13458368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).