3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

C20H22F3N3OS — CID 3322632

IUPAC3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCc1cccc(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2C)c1
InChIInChI=1S/C20H22F3N3OS/c1-14-4-3-5-17(12-14)26-11-10-25(13-15(26)2)19(27)24-16-6-8-18(9-7-16)28-20(21,22)23/h3-9,12,15H,10-11,13H2,1-2H3,(H,24,27)
InChIKeyNNGBSVHIYHOZHS-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.35
Rot. Bonds3

About 3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (PubChem CID 3322632) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
PubChem CID3322632
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCc1cccc(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2C)c1
InChIInChI=1S/C20H22F3N3OS/c1-14-4-3-5-17(12-14)26-11-10-25(13-15(26)2)19(27)24-16-6-8-18(9-7-16)28-20(21,22)23/h3-9,12,15H,10-11,13H2,1-2H3,(H,24,27)
InChIKeyNNGBSVHIYHOZHS-UHFFFAOYSA-N
XLogP5.35
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 ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-fluorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 4521952
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 58866514
4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3671524
N-(5-chloro-2-methylphenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 3330309
4-(cyclopropanecarbonyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 154833383
3-methyl-4-(4-methylphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4993779
N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 23910009
4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3497239
tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
CID 177311853
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
3-methyl-4-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17381843

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (CID 3322632) is 3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is Cc1cccc(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2C)c1.
What is the InChIKey of 3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The InChIKey is NNGBSVHIYHOZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c1-14-4-3-5-17(12-14)26-11-10-25(13-15(26)2)19(27)24-16-6-8-18(9-7-16)28-20(21,22)23/h3-9,12,15H,10-11,13H2,1-2H3,(H,24,27).
What are the key properties of 3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide has a molecular weight of 409.48 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 3322632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).