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

C19H22F6N2O3S — CID 2729564

IUPAC[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H22F6N2O3S/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/h10-13H,1-9H2
InChIKeyQZTFECCCTAQCHU-UHFFFAOYSA-N
MW472.45 g/mol
LogP4.14
Rot. Bonds3

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

[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone (PubChem CID 2729564) has the molecular formula C19H22F6N2O3S and a molecular weight of 472.45 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone
PubChem CID2729564
Molecular FormulaC19H22F6N2O3S
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Name[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H22F6N2O3S/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/h10-13H,1-9H2
InChIKeyQZTFECCCTAQCHU-UHFFFAOYSA-N
XLogP4.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone 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]-cyclohexylmethanone?
The IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone (CID 2729564) is [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone 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]-cyclohexylmethanone?
The InChIKey is QZTFECCCTAQCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N2O3S/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/h10-13H,1-9H2.
What are the key properties of [4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone?
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohexylmethanone has a molecular weight of 472.45 g/mol, XLogP of 4.14, 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]-cyclohexylmethanone is sourced from PubChem (CID 2729564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).