N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide

C22H24ClF3N2O2 — CID 91436075

IUPACN-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide
SMILESCCCCC(=O)Nc1cc2c(c(-c3ccccc3Cl)c1)CCN(C(O)C(F)(F)F)C2
InChIInChI=1S/C22H24ClF3N2O2/c1-2-3-8-20(29)27-15-11-14-13-28(21(30)22(24,25)26)10-9-16(14)18(12-15)17-6-4-5-7-19(17)23/h4-7,11-12,21,30H,2-3,8-10,13H2,1H3,(H,27,29)
InChIKeyKFLUZNZAJUJCSH-UHFFFAOYSA-N
MW440.89 g/mol
LogP5.37
Rot. Bonds6

About N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide

N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide (PubChem CID 91436075) has the molecular formula C22H24ClF3N2O2 and a molecular weight of 440.89 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide
PubChem CID91436075
Molecular FormulaC22H24ClF3N2O2
Molecular Weight440.89 g/mol
Exact Mass440.15
IUPAC NameN-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide
SMILESCCCCC(=O)Nc1cc2c(c(-c3ccccc3Cl)c1)CCN(C(O)C(F)(F)F)C2
InChIInChI=1S/C22H24ClF3N2O2/c1-2-3-8-20(29)27-15-11-14-13-28(21(30)22(24,25)26)10-9-16(14)18(12-15)17-6-4-5-7-19(17)23/h4-7,11-12,21,30H,2-3,8-10,13H2,1H3,(H,27,29)
InChIKeyKFLUZNZAJUJCSH-UHFFFAOYSA-N
XLogP5.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.89
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide 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

(E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride
CID 44533437
N-tert-butyl-1-[[3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 129626201
N-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-chloro-6-fluorobenzamide
CID 16942836
2-chloro-4-fluoro-N-(2-isobutyryl-1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 16943087
methyl 7-(2-(2-chloro-6-fluorophenyl)acetamido)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 71807090
N-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(4-chlorophenyl)acetamide
CID 16942808
2-(4-chlorophenyl)-N-(2-isobutyryl-1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
CID 16943078
N-(3-chloro-4-methylphenyl)-5-(3,4-dihydroisoquinolin-2(1H)-yl)-3,3-dimethyl-5-oxopentanamide
CID 3412668
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]acetamide
CID 17510244
N-(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide
CID 9821356
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 9841094
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 10111766

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide?
The IUPAC name of N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide (CID 91436075) is N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide.
What is the SMILES notation for N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide?
The canonical SMILES for N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide is CCCCC(=O)Nc1cc2c(c(-c3ccccc3Cl)c1)CCN(C(O)C(F)(F)F)C2.
What is the InChIKey of N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide?
The InChIKey is KFLUZNZAJUJCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O2/c1-2-3-8-20(29)27-15-11-14-13-28(21(30)22(24,25)26)10-9-16(14)18(12-15)17-6-4-5-7-19(17)23/h4-7,11-12,21,30H,2-3,8-10,13H2,1H3,(H,27,29).
What are the key properties of N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide?
N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide has a molecular weight of 440.89 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorophenyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pentanamide is sourced from PubChem (CID 91436075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).