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

C26H32Cl2F3N3O3S — CID 25127977

IUPAC2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESC[C@H]1CN(CCC(C)(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)CCN1S(C)(=O)=O
InChIInChI=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?/m0/s1
InChIKeyGEBUWQALPDADKA-CPFIQGLUSA-N
MW594.53 g/mol
LogP5.28
Rot. Bonds8

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

2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 25127977) 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-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID25127977
Molecular FormulaC26H32Cl2F3N3O3S
Molecular Weight594.53 g/mol
Exact Mass593.15
IUPAC Name2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESC[C@H]1CN(CCC(C)(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)CCN1S(C)(=O)=O
InChIInChI=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?/m0/s1
InChIKeyGEBUWQALPDADKA-CPFIQGLUSA-N
XLogP5.28
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.53
LogP ≤ 55.28
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-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 25127977) is 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3S)-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-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3S)-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-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is GEBUWQALPDADKA-CPFIQGLUSA-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?/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3S)-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-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 25127977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).