4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide

C22H23F3N2O4 — CID 58688021

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
SMILESC[C@H](NC(=O)C(O)C(O)C(=O)N1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O4/c1-13(14-6-8-17(9-7-14)22(23,24)25)26-20(30)18(28)19(29)21(31)27-11-10-15-4-2-3-5-16(15)12-27/h2-9,13,18-19,28-29H,10-12H2,1H3,(H,26,30)/t13-,18?,19?/m0/s1
InChIKeyHVVWZVAANDLFGT-MDAWKPQNSA-N
MW436.43 g/mol
LogP2.19
Rot. Bonds5

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

4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide (PubChem CID 58688021) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
PubChem CID58688021
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
SMILESC[C@H](NC(=O)C(O)C(O)C(=O)N1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O4/c1-13(14-6-8-17(9-7-14)22(23,24)25)26-20(30)18(28)19(29)21(31)27-11-10-15-4-2-3-5-16(15)12-27/h2-9,13,18-19,28-29H,10-12H2,1H3,(H,26,30)/t13-,18?,19?/m0/s1
InChIKeyHVVWZVAANDLFGT-MDAWKPQNSA-N
XLogP2.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.19
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)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide (CID 58688021) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide is C[C@H](NC(=O)C(O)C(O)C(=O)N1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide?
The InChIKey is HVVWZVAANDLFGT-MDAWKPQNSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-13(14-6-8-17(9-7-14)22(23,24)25)26-20(30)18(28)19(29)21(31)27-11-10-15-4-2-3-5-16(15)12-27/h2-9,13,18-19,28-29H,10-12H2,1H3,(H,26,30)/t13-,18?,19?/m0/s1.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide has a molecular weight of 436.43 g/mol, XLogP of 2.19, 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)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide is sourced from PubChem (CID 58688021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).