4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide

C22H22F4N2O4 — CID 23585089

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide
SMILESCC(NC(=O)C(O)C(O)C(=O)N1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C22H22F4N2O4/c1-12(16-7-6-15(10-17(16)23)22(24,25)26)27-20(31)18(29)19(30)21(32)28-9-8-13-4-2-3-5-14(13)11-28/h2-7,10,12,18-19,29-30H,8-9,11H2,1H3,(H,27,31)
InChIKeyYYLBOYGRNBQHRS-UHFFFAOYSA-N
MW454.42 g/mol
LogP2.33
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 23585089) has the molecular formula C22H22F4N2O4 and a molecular weight of 454.42 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID23585089
Molecular FormulaC22H22F4N2O4
Molecular Weight454.42 g/mol
Exact Mass454.15
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide
SMILESCC(NC(=O)C(O)C(O)C(=O)N1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C22H22F4N2O4/c1-12(16-7-6-15(10-17(16)23)22(24,25)26)27-20(31)18(29)19(30)21(32)28-9-8-13-4-2-3-5-14(13)11-28/h2-7,10,12,18-19,29-30H,8-9,11H2,1H3,(H,27,31)
InChIKeyYYLBOYGRNBQHRS-UHFFFAOYSA-N
XLogP2.33
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide (CID 23585089) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide is CC(NC(=O)C(O)C(O)C(=O)N1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is YYLBOYGRNBQHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O4/c1-12(16-7-6-15(10-17(16)23)22(24,25)26)27-20(31)18(29)19(30)21(32)28-9-8-13-4-2-3-5-14(13)11-28/h2-7,10,12,18-19,29-30H,8-9,11H2,1H3,(H,27,31).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 454.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 23585089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).