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

C27H23ClF4N2O3 — CID 59585698

IUPACN-[6-chloro-2-(2-phenylmethoxyacetyl)-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(C(=O)COCc1ccccc1)C2
InChIInChI=1S/C27H23ClF4N2O3/c28-22-10-9-19-14-34(24(36)16-37-15-17-5-2-1-3-6-17)12-11-20(19)26(22)33-23(35)13-18-7-4-8-21(25(18)29)27(30,31)32/h1-10H,11-16H2,(H,33,35)
InChIKeyNYUSRLIWBGCJTD-UHFFFAOYSA-N
MW534.94 g/mol
LogP5.78
Rot. Bonds7

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

N-[6-chloro-2-(2-phenylmethoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585698) has the molecular formula C27H23ClF4N2O3 and a molecular weight of 534.94 g/mol. Its IUPAC name is N-[6-chloro-2-(2-phenylmethoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-(2-phenylmethoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID59585698
Molecular FormulaC27H23ClF4N2O3
Molecular Weight534.94 g/mol
Exact Mass534.13
IUPAC NameN-[6-chloro-2-(2-phenylmethoxyacetyl)-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(C(=O)COCc1ccccc1)C2
InChIInChI=1S/C27H23ClF4N2O3/c28-22-10-9-19-14-34(24(36)16-37-15-17-5-2-1-3-6-17)12-11-20(19)26(22)33-23(35)13-18-7-4-8-21(25(18)29)27(30,31)32/h1-10H,11-16H2,(H,33,35)
InChIKeyNYUSRLIWBGCJTD-UHFFFAOYSA-N
XLogP5.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.94
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[6-chloro-2-(2-phenylmethoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(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

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-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585649
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-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585919
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-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585804
N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585534
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
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-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 24760889
N-[6-chloro-2-(2,2,2-trifluoroethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585873

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-(2-phenylmethoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-chloro-2-(2-phenylmethoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 59585698) is N-[6-chloro-2-(2-phenylmethoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-(2-phenylmethoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-(2-phenylmethoxyacetyl)-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(C(=O)COCc1ccccc1)C2.
What is the InChIKey of N-[6-chloro-2-(2-phenylmethoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NYUSRLIWBGCJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N2O3/c28-22-10-9-19-14-34(24(36)16-37-15-17-5-2-1-3-6-17)12-11-20(19)26(22)33-23(35)13-18-7-4-8-21(25(18)29)27(30,31)32/h1-10H,11-16H2,(H,33,35).
What are the key properties of N-[6-chloro-2-(2-phenylmethoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-(2-phenylmethoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 534.94 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-(2-phenylmethoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).