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

C26H31Cl3F3N3O3S — CID 25124997

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide
SMILESC[C@@H]1CN(CCC(C)(C(=O)N(C)Cc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CCN1S(C)(=O)=O
InChIInChI=1S/C26H31Cl3F3N3O3S/c1-17-15-34(11-12-35(17)39(4,37)38)10-9-25(2,19-6-8-22(28)23(29)14-19)24(36)33(3)16-18-5-7-21(27)20(13-18)26(30,31)32/h5-8,13-14,17H,9-12,15-16H2,1-4H3/t17-,25?/m1/s1
InChIKeyXOWBIICGUNNMBD-SMFUYQKNSA-N
MW628.97 g/mol
LogP5.94
Rot. Bonds8

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

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide (PubChem CID 25124997) has the molecular formula C26H31Cl3F3N3O3S and a molecular weight of 628.97 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide
PubChem CID25124997
Molecular FormulaC26H31Cl3F3N3O3S
Molecular Weight628.97 g/mol
Exact Mass627.11
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide
SMILESC[C@@H]1CN(CCC(C)(C(=O)N(C)Cc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CCN1S(C)(=O)=O
InChIInChI=1S/C26H31Cl3F3N3O3S/c1-17-15-34(11-12-35(17)39(4,37)38)10-9-25(2,19-6-8-22(28)23(29)14-19)24(36)33(3)16-18-5-7-21(27)20(13-18)26(30,31)32/h5-8,13-14,17H,9-12,15-16H2,1-4H3/t17-,25?/m1/s1
InChIKeyXOWBIICGUNNMBD-SMFUYQKNSA-N
XLogP5.94
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.97
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluoromethylbenzyl)-2,N-dimethyl-4-[4-(2-oxo-pyrrolidin-1-yl)-piperidin-1-yl]-butyramide
CID 25221995
1-Benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
CID 11071954
(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
CID 44392351
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide
CID 21994340
4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluoromethylbenzyl)-2,N-dimethylbutyramide
CID 25222441
4-[4-(acetylmethyl-amino)-piperidin-1-yl]-N-(2-chloro-benzyl)-2-(3,4-dichlorophenyl)-2,N-dimethylbutyramide
CID 44550460
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-[4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 44358708
(1S,2R)-1-(3,4-dichlorophenyl)-2-((4-(N,N-dimethylsulfamoyl)piperazin-1-yl)methyl)-N-(4-fluorobenzyl)-N-methylcyclopropanecarboxamide
CID 51003494
(1S,2R)-1-(3,4-dichlorophenyl)-2-((3-(4-(N,N-dimethylsulfamoyl)piperazin-1-yl)azetidin-1-yl)methyl)-N-(4-fluorobenzyl)-N-methylcyclopropanecarboxamide
CID 53317679
(1S,2R)-1-(3,4-dichlorophenyl)-N-(4-fluorobenzyl)-N-methyl-2-((4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl)methyl)cyclopropanecarboxamide
CID 53319720
2-((3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(pentan-3-yl)piperidin-3-yl)-N-(trifluoromethylsulfonyl)acetamide
CID 56591462
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[methyl(methylsulfonyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetamide
CID 117656771

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide?
The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide (CID 25124997) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide is C[C@@H]1CN(CCC(C)(C(=O)N(C)Cc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CCN1S(C)(=O)=O.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide?
The InChIKey is XOWBIICGUNNMBD-SMFUYQKNSA-N. The full InChI is InChI=1S/C26H31Cl3F3N3O3S/c1-17-15-34(11-12-35(17)39(4,37)38)10-9-25(2,19-6-8-22(28)23(29)14-19)24(36)33(3)16-18-5-7-21(27)20(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 N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide?
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide has a molecular weight of 628.97 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]butanamide is sourced from PubChem (CID 25124997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).