4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

C20H22F3N3OS — CID 3671524

IUPAC4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCc1ccc(C)c(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C20H22F3N3OS/c1-14-3-4-15(2)18(13-14)25-9-11-26(12-10-25)19(27)24-16-5-7-17(8-6-16)28-20(21,22)23/h3-8,13H,9-12H2,1-2H3,(H,24,27)
InChIKeyZRXCVEDESUHMSE-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.27
Rot. Bonds3

About 4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (PubChem CID 3671524) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
PubChem CID3671524
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCc1ccc(C)c(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C20H22F3N3OS/c1-14-3-4-15(2)18(13-14)25-9-11-26(12-10-25)19(27)24-16-5-7-17(8-6-16)28-20(21,22)23/h3-8,13H,9-12H2,1-2H3,(H,24,27)
InChIKeyZRXCVEDESUHMSE-UHFFFAOYSA-N
XLogP5.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111533
N-(3,4-difluorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111547
N-(3,4-dichlorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 17171501
4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3497239
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038
4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3857682
N-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111536
4-(cyclopropanecarbonyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 154833383
3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3322632
4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 122333728
4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 122351650
4-(2-methoxy-5-methylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113111363

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (CID 3671524) is 4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is Cc1ccc(C)c(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ZRXCVEDESUHMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c1-14-3-4-15(2)18(13-14)25-9-11-26(12-10-25)19(27)24-16-5-7-17(8-6-16)28-20(21,22)23/h3-8,13H,9-12H2,1-2H3,(H,24,27).
What are the key properties of 4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide has a molecular weight of 409.48 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 3671524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).