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

C29H22ClF4N3O4S — CID 59585938

IUPACN-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c1CCN(S(=O)(=O)c1ccc(Oc3ccccn3)cc1)C2
InChIInChI=1S/C29H22ClF4N3O4S/c30-24-11-5-19-17-37(42(39,40)21-8-6-20(7-9-21)41-27-3-1-2-13-35-27)14-12-22(19)28(24)36-26(38)16-18-4-10-23(25(31)15-18)29(32,33)34/h1-11,13,15H,12,14,16-17H2,(H,36,38)
InChIKeyJJZIHILJGCUCDN-UHFFFAOYSA-N
MW620.02 g/mol
LogP6.61
Rot. Bonds7

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

N-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585938) has the molecular formula C29H22ClF4N3O4S and a molecular weight of 620.02 g/mol. Its IUPAC name is N-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID59585938
Molecular FormulaC29H22ClF4N3O4S
Molecular Weight620.02 g/mol
Exact Mass619.10
IUPAC NameN-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c1CCN(S(=O)(=O)c1ccc(Oc3ccccn3)cc1)C2
InChIInChI=1S/C29H22ClF4N3O4S/c30-24-11-5-19-17-37(42(39,40)21-8-6-20(7-9-21)41-27-3-1-2-13-35-27)14-12-22(19)28(24)36-26(38)16-18-4-10-23(25(31)15-18)29(32,33)34/h1-11,13,15H,12,14,16-17H2,(H,36,38)
InChIKeyJJZIHILJGCUCDN-UHFFFAOYSA-N
XLogP6.61
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.02
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 59585725
N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585616
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-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585788
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 59585926
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-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59585776
N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585916
N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585836
N-[2-(benzenesulfonyl)-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585497
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-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585804

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 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) is N-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c1CCN(S(=O)(=O)c1ccc(Oc3ccccn3)cc1)C2.
What is the InChIKey of N-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JJZIHILJGCUCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF4N3O4S/c30-24-11-5-19-17-37(42(39,40)21-8-6-20(7-9-21)41-27-3-1-2-13-35-27)14-12-22(19)28(24)36-26(38)16-18-4-10-23(25(31)15-18)29(32,33)34/h1-11,13,15H,12,14,16-17H2,(H,36,38).
What are the key properties of N-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 620.02 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).