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

C26H32Cl2F3N3O3S — CID 25126019

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

2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 25126019) has the molecular formula C26H32Cl2F3N3O3S and a molecular weight of 594.53 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
• PubChem CID: 25126019
• Molecular Formula: C26H32Cl2F3N3O3S
• Molecular Weight: 594.53 g/mol
• Exact Mass: 593.15
• IUPAC Name: 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
• SMILES: C[C@@H]1CN(CCC(C)(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)CCN1S(C)(=O)=O
• InChI: InChI=1S/C26H32Cl2F3N3O3S/c1-18-16-33(13-14-34(18)38(4,36)37)12-11-25(2,21-9-10-22(27)23(28)15-21)24(35)32(3)17-19-5-7-20(8-6-19)26(29,30)31/h5-10,15,18H,11-14,16-17H2,1-4H3/t18-,25?/m1/s1
• InChIKey: GEBUWQALPDADKA-YDONVPIESA-N
• XLogP: 5.28
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?

The IUPAC name of 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 25126019) is 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

What is the SMILES notation for 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?

The canonical SMILES for 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is C[C@@H]1CN(CCC(C)(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)CCN1S(C)(=O)=O.

What is the InChIKey of 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?

The InChIKey is GEBUWQALPDADKA-YDONVPIESA-N. The full InChI is InChI=1S/C26H32Cl2F3N3O3S/c1-18-16-33(13-14-34(18)38(4,36)37)12-11-25(2,21-9-10-22(27)23(28)15-21)24(35)32(3)17-19-5-7-20(8-6-19)26(29,30)31/h5-10,15,18H,11-14,16-17H2,1-4H3/t18-,25?/m1/s1.

What are the key properties of 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?

2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 594.53 g/mol, XLogP of 5.28, 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-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 25126019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).