N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C27H26ClF3N2O3S — CID 142578807

IUPACN-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CN3CCc4cc(C(F)(F)F)ccc4C3)c(Cl)c2)cc1
InChIInChI=1S/C27H26ClF3N2O3S/c1-2-37(35,36)24-9-3-18(4-10-24)13-26(34)32-23-8-6-21(25(28)15-23)17-33-12-11-19-14-22(27(29,30)31)7-5-20(19)16-33/h3-10,14-15H,2,11-13,16-17H2,1H3,(H,32,34)
InChIKeyCKQFJMCEWNXLPU-UHFFFAOYSA-N
MW551.03 g/mol
LogP5.89
Rot. Bonds7

About N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 142578807) has the molecular formula C27H26ClF3N2O3S and a molecular weight of 551.03 g/mol. Its IUPAC name is N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID142578807
Molecular FormulaC27H26ClF3N2O3S
Molecular Weight551.03 g/mol
Exact Mass550.13
IUPAC NameN-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CN3CCc4cc(C(F)(F)F)ccc4C3)c(Cl)c2)cc1
InChIInChI=1S/C27H26ClF3N2O3S/c1-2-37(35,36)24-9-3-18(4-10-24)13-26(34)32-23-8-6-21(25(28)15-23)17-33-12-11-19-14-22(27(29,30)31)7-5-20(19)16-33/h3-10,14-15H,2,11-13,16-17H2,1H3,(H,32,34)
InChIKeyCKQFJMCEWNXLPU-UHFFFAOYSA-N
XLogP5.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.03
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[3-chloro-4-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]piperidine-2-carboxamide
CID 142536916
6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 118922461
N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122622702
N-[4-[4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 166646571
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 39724550
N-[4-(2,5-dichlorophenyl)-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71284005
2-(4-ethylsulfonylphenyl)-N-[4-[5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide
CID 146298098
2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide
CID 175425282
N-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-2-(4-fluorophenyl)acetamide
CID 11202071
N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71286169
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234
N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59585776

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 142578807) is N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CN3CCc4cc(C(F)(F)F)ccc4C3)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is CKQFJMCEWNXLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O3S/c1-2-37(35,36)24-9-3-18(4-10-24)13-26(34)32-23-8-6-21(25(28)15-23)17-33-12-11-19-14-22(27(29,30)31)7-5-20(19)16-33/h3-10,14-15H,2,11-13,16-17H2,1H3,(H,32,34).
What are the key properties of N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 551.03 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 142578807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).