[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C26H21ClF4N2O5S — CID 2364612

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H21ClF4N2O5S/c27-21-10-5-17(26(29,30)31)13-22(21)32-24(34)15-38-25(35)14-23-20-4-2-1-3-16(20)11-12-33(23)39(36,37)19-8-6-18(28)7-9-19/h1-10,13,23H,11-12,14-15H2,(H,32,34)/t23-/m1/s1
InChIKeyAMJOPJBBTNZTQY-HSZRJFAPSA-N
MW584.98 g/mol
LogP5.36
Rot. Bonds7

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 2364612) has the molecular formula C26H21ClF4N2O5S and a molecular weight of 584.98 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID2364612
Molecular FormulaC26H21ClF4N2O5S
Molecular Weight584.98 g/mol
Exact Mass584.08
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H21ClF4N2O5S/c27-21-10-5-17(26(29,30)31)13-22(21)32-24(34)15-38-25(35)14-23-20-4-2-1-3-16(20)11-12-33(23)39(36,37)19-8-6-18(28)7-9-19/h1-10,13,23H,11-12,14-15H2,(H,32,34)/t23-/m1/s1
InChIKeyAMJOPJBBTNZTQY-HSZRJFAPSA-N
XLogP5.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.98
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate 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-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23770815
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 4983420
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23937728
(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2358078
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2416649
[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23855331
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23768778
[2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23910364
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23996628
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 3611026
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23851218
[2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23991034

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 2364612) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is O=C(COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is AMJOPJBBTNZTQY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H21ClF4N2O5S/c27-21-10-5-17(26(29,30)31)13-22(21)32-24(34)15-38-25(35)14-23-20-4-2-1-3-16(20)11-12-33(23)39(36,37)19-8-6-18(28)7-9-19/h1-10,13,23H,11-12,14-15H2,(H,32,34)/t23-/m1/s1.
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 584.98 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 2364612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).