4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

C19H20F3N3OS2 — CID 3497239

IUPAC4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCSc1ccccc1N1CCN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H20F3N3OS2/c1-27-17-5-3-2-4-16(17)24-10-12-25(13-11-24)18(26)23-14-6-8-15(9-7-14)28-19(20,21)22/h2-9H,10-13H2,1H3,(H,23,26)
InChIKeyLDJAPFMJFLBCSM-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.37
Rot. Bonds4

About 4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (PubChem CID 3497239) has the molecular formula C19H20F3N3OS2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
PubChem CID3497239
Molecular FormulaC19H20F3N3OS2
Molecular Weight427.52 g/mol
Exact Mass427.10
IUPAC Name4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCSc1ccccc1N1CCN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H20F3N3OS2/c1-27-17-5-3-2-4-16(17)24-10-12-25(13-11-24)18(26)23-14-6-8-15(9-7-14)28-19(20,21)22/h2-9H,10-13H2,1H3,(H,23,26)
InChIKeyLDJAPFMJFLBCSM-UHFFFAOYSA-N
XLogP5.37
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-tert-butylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 3690834
4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3671524
4-(cyclopropanecarbonyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 154833383
4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3857682
tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
CID 177311853
4-(2-ethylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113111996
4-[6-(pyridin-2-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 122347328
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-bromophenyl)-N-phenylpiperazine-1-carboxamide
CID 113079371
N-(4-acetylphenyl)-4-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112277
N-(2-methoxy-5-methylphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 23881277

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (CID 3497239) is 4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is CSc1ccccc1N1CCN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The InChIKey is LDJAPFMJFLBCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3OS2/c1-27-17-5-3-2-4-16(17)24-10-12-25(13-11-24)18(26)23-14-6-8-15(9-7-14)28-19(20,21)22/h2-9H,10-13H2,1H3,(H,23,26).
What are the key properties of 4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide has a molecular weight of 427.52 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 3497239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).