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

C22H23ClF4N2O3S — CID 59585916

IUPACN-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCCCCS(=O)(=O)N1CCc2c(ccc(Cl)c2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C22H23ClF4N2O3S/c1-2-3-10-33(31,32)29-9-8-16-15(13-29)5-7-18(23)21(16)28-20(30)12-14-4-6-17(19(24)11-14)22(25,26)27/h4-7,11H,2-3,8-10,12-13H2,1H3,(H,28,30)
InChIKeyACVBRJUIDUGGKC-UHFFFAOYSA-N
MW506.95 g/mol
LogP5.17
Rot. Bonds7

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

N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585916) has the molecular formula C22H23ClF4N2O3S and a molecular weight of 506.95 g/mol. Its IUPAC name is N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID59585916
Molecular FormulaC22H23ClF4N2O3S
Molecular Weight506.95 g/mol
Exact Mass506.11
IUPAC NameN-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCCCCS(=O)(=O)N1CCc2c(ccc(Cl)c2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C22H23ClF4N2O3S/c1-2-3-10-33(31,32)29-9-8-16-15(13-29)5-7-18(23)21(16)28-20(30)12-14-4-6-17(19(24)11-14)22(25,26)27/h4-7,11H,2-3,8-10,12-13H2,1H3,(H,28,30)
InChIKeyACVBRJUIDUGGKC-UHFFFAOYSA-N
XLogP5.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.95
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-chloro-2-(2,2,2-trifluoroethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585873
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-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585616
N-[6-chloro-2-(2-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585788
N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585534
N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585836
N-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585729
N-[6-chloro-2-(2,4,5-trifluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585492
N-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585804
N-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585938
N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585723
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 59585926

Frequently Asked Questions

What is the IUPAC name of N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 59585916) is N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is CCCCS(=O)(=O)N1CCc2c(ccc(Cl)c2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1.
What is the InChIKey of N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ACVBRJUIDUGGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N2O3S/c1-2-3-10-33(31,32)29-9-8-16-15(13-29)5-7-18(23)21(16)28-20(30)12-14-4-6-17(19(24)11-14)22(25,26)27/h4-7,11H,2-3,8-10,12-13H2,1H3,(H,28,30).
What are the key properties of N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 506.95 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).