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

C20H22F3N3O3S — CID 3857682

IUPAC4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2)c(OC)c1
InChIInChI=1S/C20H22F3N3O3S/c1-28-15-5-8-17(18(13-15)29-2)25-9-11-26(12-10-25)19(27)24-14-3-6-16(7-4-14)30-20(21,22)23/h3-8,13H,9-12H2,1-2H3,(H,24,27)
InChIKeyYYOXZDWIOAKAAQ-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.67
Rot. Bonds5

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

4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (PubChem CID 3857682) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
PubChem CID3857682
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2)c(OC)c1
InChIInChI=1S/C20H22F3N3O3S/c1-28-15-5-8-17(18(13-15)29-2)25-9-11-26(12-10-25)19(27)24-14-3-6-16(7-4-14)30-20(21,22)23/h3-8,13H,9-12H2,1-2H3,(H,24,27)
InChIKeyYYOXZDWIOAKAAQ-UHFFFAOYSA-N
XLogP4.67
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3770339
4-(2,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 3338318
4-(2,4-dimethoxyphenyl)-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 3756709
4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3671524
methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4585188
4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3497239
N-(2,6-dichlorophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 3696119
N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 3870864
tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
CID 177311853
4-(cyclopropanecarbonyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 154833383
N-(3-chloro-2-methylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113113082
4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 122333728

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (CID 3857682) is 4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is COc1ccc(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The InChIKey is YYOXZDWIOAKAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c1-28-15-5-8-17(18(13-15)29-2)25-9-11-26(12-10-25)19(27)24-14-3-6-16(7-4-14)30-20(21,22)23/h3-8,13H,9-12H2,1-2H3,(H,24,27).
What are the key properties of 4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 3857682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).