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

C27H33Cl2F4N3O3S — CID 87088792

IUPAC2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)C(=O)C(C)(CCN1CCC(NCS(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H33Cl2F4N3O3S/c1-26(19-5-7-22(28)23(29)15-19,10-13-36-11-8-20(9-12-36)34-17-40(3,38)39)25(37)35(2)16-18-4-6-21(24(30)14-18)27(31,32)33/h4-7,14-15,20,34H,8-13,16-17H2,1-3H3
InChIKeyRDNJNRNDTUQHRS-UHFFFAOYSA-N
MW626.54 g/mol
LogP5.51
Rot. Bonds10

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

2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide (PubChem CID 87088792) has the molecular formula C27H33Cl2F4N3O3S and a molecular weight of 626.54 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide
PubChem CID87088792
Molecular FormulaC27H33Cl2F4N3O3S
Molecular Weight626.54 g/mol
Exact Mass625.16
IUPAC Name2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)C(=O)C(C)(CCN1CCC(NCS(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H33Cl2F4N3O3S/c1-26(19-5-7-22(28)23(29)15-19,10-13-36-11-8-20(9-12-36)34-17-40(3,38)39)25(37)35(2)16-18-4-6-21(24(30)14-18)27(31,32)33/h4-7,14-15,20,34H,8-13,16-17H2,1-3H3
InChIKeyRDNJNRNDTUQHRS-UHFFFAOYSA-N
XLogP5.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid
CID 66646719
(2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide
CID 143775919
N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide
CID 25123346
N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 25124323
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(methylamino)ethyl]piperidin-4-amine
CID 143375714
4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide
CID 58119960
1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 154461099
2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 76580957
2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide
CID 70801981
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 46208622
1-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone
CID 87384804
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
CID 66646116

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide (CID 87088792) is 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide is CN(Cc1ccc(C(F)(F)F)c(F)c1)C(=O)C(C)(CCN1CCC(NCS(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide?
The InChIKey is RDNJNRNDTUQHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2F4N3O3S/c1-26(19-5-7-22(28)23(29)15-19,10-13-36-11-8-20(9-12-36)34-17-40(3,38)39)25(37)35(2)16-18-4-6-21(24(30)14-18)27(31,32)33/h4-7,14-15,20,34H,8-13,16-17H2,1-3H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide?
2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide has a molecular weight of 626.54 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide is sourced from PubChem (CID 87088792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).