2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

C24H28Cl2F3N3O3S — CID 25127973

IUPAC2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CCN1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H28Cl2F3N3O3S/c1-30(16-17-3-6-19(7-4-17)24(27,28)29)23(33)20(18-5-8-21(25)22(26)15-18)9-10-31-11-13-32(14-12-31)36(2,34)35/h3-8,15,20H,9-14,16H2,1-2H3
InChIKeyXKMAXZBAEQTEML-UHFFFAOYSA-N
MW566.47 g/mol
LogP4.72
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 25127973) has the molecular formula C24H28Cl2F3N3O3S and a molecular weight of 566.47 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID25127973
Molecular FormulaC24H28Cl2F3N3O3S
Molecular Weight566.47 g/mol
Exact Mass565.12
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CCN1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H28Cl2F3N3O3S/c1-30(16-17-3-6-19(7-4-17)24(27,28)29)23(33)20(18-5-8-21(25)22(26)15-18)9-10-31-11-13-32(14-12-31)36(2,34)35/h3-8,15,20H,9-14,16H2,1-2H3
InChIKeyXKMAXZBAEQTEML-UHFFFAOYSA-N
XLogP4.72
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 25127973) is 2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(CCN1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is XKMAXZBAEQTEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2F3N3O3S/c1-30(16-17-3-6-19(7-4-17)24(27,28)29)23(33)20(18-5-8-21(25)22(26)15-18)9-10-31-11-13-32(14-12-31)36(2,34)35/h3-8,15,20H,9-14,16H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 566.47 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-methyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 25127973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).