N-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide

C24H17Cl2F5N2O3S — CID 59585919

IUPACN-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1F)Nc1c(Cl)ccc2c1CCN(S(=O)(=O)c1cc(Cl)ccc1F)C2
InChIInChI=1S/C24H17Cl2F5N2O3S/c25-15-5-7-19(27)20(11-15)37(35,36)33-9-8-16-14(12-33)4-6-18(26)23(16)32-21(34)10-13-2-1-3-17(22(13)28)24(29,30)31/h1-7,11H,8-10,12H2,(H,32,34)
InChIKeyMFEUBMKZEUBEPZ-UHFFFAOYSA-N
MW579.37 g/mol
LogP6.22
Rot. Bonds5

About N-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585919) has the molecular formula C24H17Cl2F5N2O3S and a molecular weight of 579.37 g/mol. Its IUPAC name is N-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID59585919
Molecular FormulaC24H17Cl2F5N2O3S
Molecular Weight579.37 g/mol
Exact Mass578.03
IUPAC NameN-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1F)Nc1c(Cl)ccc2c1CCN(S(=O)(=O)c1cc(Cl)ccc1F)C2
InChIInChI=1S/C24H17Cl2F5N2O3S/c25-15-5-7-19(27)20(11-15)37(35,36)33-9-8-16-14(12-33)4-6-18(26)23(16)32-21(34)10-13-2-1-3-17(22(13)28)24(29,30)31/h1-7,11H,8-10,12H2,(H,32,34)
InChIKeyMFEUBMKZEUBEPZ-UHFFFAOYSA-N
XLogP6.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.37
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(benzenesulfonyl)-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585497
N-[6-chloro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585752
N-[6-chloro-2-(2-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585788
4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
CID 59585620
N-[6-chloro-2-(2,2,2-trifluoroethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585873
N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585616
N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585649
N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59585776
N-[6-chloro-2-(2-phenylmethoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585698
N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585723
N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59585777
N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585916

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 59585919) is N-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1cccc(C(F)(F)F)c1F)Nc1c(Cl)ccc2c1CCN(S(=O)(=O)c1cc(Cl)ccc1F)C2.
What is the InChIKey of N-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MFEUBMKZEUBEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F5N2O3S/c25-15-5-7-19(27)20(11-15)37(35,36)33-9-8-16-14(12-33)4-6-18(26)23(16)32-21(34)10-13-2-1-3-17(22(13)28)24(29,30)31/h1-7,11H,8-10,12H2,(H,32,34).
What are the key properties of N-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 579.37 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).