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

C25H30Cl2F3N3O3S — CID 25124322

IUPAC2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(C)(CCN1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H30Cl2F3N3O3S/c1-24(20-8-9-21(26)22(27)16-20,10-11-32-12-14-33(15-13-32)37(3,35)36)23(34)31(2)17-18-4-6-19(7-5-18)25(28,29)30/h4-9,16H,10-15,17H2,1-3H3
InChIKeyJAYOZKPTBOLDOQ-UHFFFAOYSA-N
MW580.50 g/mol
LogP4.90
Rot. Bonds8

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

2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 25124322) has the molecular formula C25H30Cl2F3N3O3S and a molecular weight of 580.50 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID25124322
Molecular FormulaC25H30Cl2F3N3O3S
Molecular Weight580.50 g/mol
Exact Mass579.13
IUPAC Name2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(C)(CCN1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H30Cl2F3N3O3S/c1-24(20-8-9-21(26)22(27)16-20,10-11-32-12-14-33(15-13-32)37(3,35)36)23(34)31(2)17-18-4-6-19(7-5-18)25(28,29)30/h4-9,16H,10-15,17H2,1-3H3
InChIKeyJAYOZKPTBOLDOQ-UHFFFAOYSA-N
XLogP4.90
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 25124322) is 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(C)(CCN1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is JAYOZKPTBOLDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2F3N3O3S/c1-24(20-8-9-21(26)22(27)16-20,10-11-32-12-14-33(15-13-32)37(3,35)36)23(34)31(2)17-18-4-6-19(7-5-18)25(28,29)30/h4-9,16H,10-15,17H2,1-3H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 580.50 g/mol, XLogP of 4.90, 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,2-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 25124322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).