4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

C20H22F3N3O3S — CID 3770339

IUPAC4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)Nc3cccc(SC(F)(F)F)c3)CC2)c(OC)c1
InChIInChI=1S/C20H22F3N3O3S/c1-28-15-6-7-17(18(13-15)29-2)25-8-10-26(11-9-25)19(27)24-14-4-3-5-16(12-14)30-20(21,22)23/h3-7,12-13H,8-11H2,1-2H3,(H,24,27)
InChIKeyZCRQXKILIGHWRR-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.67
Rot. Bonds5

About 4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (PubChem CID 3770339) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
PubChem CID3770339
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)Nc3cccc(SC(F)(F)F)c3)CC2)c(OC)c1
InChIInChI=1S/C20H22F3N3O3S/c1-28-15-6-7-17(18(13-15)29-2)25-8-10-26(11-9-25)19(27)24-14-4-3-5-16(12-14)30-20(21,22)23/h3-7,12-13H,8-11H2,1-2H3,(H,24,27)
InChIKeyZCRQXKILIGHWRR-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-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3857682
methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4585188
4-(2,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 3338318
N-(2,6-dichlorophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 3696119
4-(2,4-dimethoxyphenyl)-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 3756709
N-(3-chloro-2-methylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113113082
4-(5-chloro-2-methoxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113441
4-(2,4-dimethoxyphenyl)-N-quinolin-8-ylpiperazine-1-carboxamide
CID 113114017
4-[(2,5-dimethoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)piperazine-1-carboxamide
CID 17087524
N-(3-iodophenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3347580
N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
N-(3-fluorophenyl)-4-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113113817

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (CID 3770339) is 4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is COc1ccc(N2CCN(C(=O)Nc3cccc(SC(F)(F)F)c3)CC2)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ZCRQXKILIGHWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c1-28-15-6-7-17(18(13-15)29-2)25-8-10-26(11-9-25)19(27)24-14-4-3-5-16(12-14)30-20(21,22)23/h3-7,12-13H,8-11H2,1-2H3,(H,24,27).
What are the key properties of 4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
4-(2,4-dimethoxyphenyl)-N-[3-(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-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 3770339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).