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

C26H31Cl2F4N3O3S — CID 25124998

IUPAC2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide
SMILESC[C@@H]1CN(CCC(C)(C(=O)N(C)Cc2ccc(C(F)(F)F)c(F)c2)c2ccc(Cl)c(Cl)c2)CCN1S(C)(=O)=O
InChIInChI=1S/C26H31Cl2F4N3O3S/c1-17-15-34(11-12-35(17)39(4,37)38)10-9-25(2,19-6-8-21(27)22(28)14-19)24(36)33(3)16-18-5-7-20(23(29)13-18)26(30,31)32/h5-8,13-14,17H,9-12,15-16H2,1-4H3/t17-,25?/m1/s1
InChIKeyUIGGTWBCYZZMNW-SMFUYQKNSA-N
MW612.52 g/mol
LogP5.42
Rot. Bonds8

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

2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide (PubChem CID 25124998) has the molecular formula C26H31Cl2F4N3O3S and a molecular weight of 612.52 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide
PubChem CID25124998
Molecular FormulaC26H31Cl2F4N3O3S
Molecular Weight612.52 g/mol
Exact Mass611.14
IUPAC Name2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide
SMILESC[C@@H]1CN(CCC(C)(C(=O)N(C)Cc2ccc(C(F)(F)F)c(F)c2)c2ccc(Cl)c(Cl)c2)CCN1S(C)(=O)=O
InChIInChI=1S/C26H31Cl2F4N3O3S/c1-17-15-34(11-12-35(17)39(4,37)38)10-9-25(2,19-6-8-21(27)22(28)14-19)24(36)33(3)16-18-5-7-20(23(29)13-18)26(30,31)32/h5-8,13-14,17H,9-12,15-16H2,1-4H3/t17-,25?/m1/s1
InChIKeyUIGGTWBCYZZMNW-SMFUYQKNSA-N
XLogP5.42
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.52
LogP ≤ 55.42
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-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide (CID 25124998) is 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide is C[C@@H]1CN(CCC(C)(C(=O)N(C)Cc2ccc(C(F)(F)F)c(F)c2)c2ccc(Cl)c(Cl)c2)CCN1S(C)(=O)=O.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide?
The InChIKey is UIGGTWBCYZZMNW-SMFUYQKNSA-N. The full InChI is InChI=1S/C26H31Cl2F4N3O3S/c1-17-15-34(11-12-35(17)39(4,37)38)10-9-25(2,19-6-8-21(27)22(28)14-19)24(36)33(3)16-18-5-7-20(23(29)13-18)26(30,31)32/h5-8,13-14,17H,9-12,15-16H2,1-4H3/t17-,25?/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide?
2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide has a molecular weight of 612.52 g/mol, XLogP of 5.42, 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-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide is sourced from PubChem (CID 25124998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).