4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile

C20H20F3N3O3S — CID 55922548

IUPAC4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(OCC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H20F3N3O3S/c21-20(22,23)15-29-18-3-1-2-17(12-18)14-25-8-10-26(11-9-25)30(27,28)19-6-4-16(13-24)5-7-19/h1-7,12H,8-11,14-15H2
InChIKeyRKYQNCFJKMAWML-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.01
Rot. Bonds6

About 4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 55922548) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID55922548
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(OCC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H20F3N3O3S/c21-20(22,23)15-29-18-3-1-2-17(12-18)14-25-8-10-26(11-9-25)30(27,28)19-6-4-16(13-24)5-7-19/h1-7,12H,8-11,14-15H2
InChIKeyRKYQNCFJKMAWML-UHFFFAOYSA-N
XLogP3.01
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile with MolForge

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Related Compounds

4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide
CID 47066558
3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32705328
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 91800813
1-(4-ethoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 17338187
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083318
4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545215
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 51178795
1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 8746856

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile (CID 55922548) is 4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(OCC(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is RKYQNCFJKMAWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c21-20(22,23)15-29-18-3-1-2-17(12-18)14-25-8-10-26(11-9-25)30(27,28)19-6-4-16(13-24)5-7-19/h1-7,12H,8-11,14-15H2.
What are the key properties of 4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 439.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 55922548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).