N-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide

C22H24ClF3N2O — CID 24937328

IUPACN-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(N2CCc3cc(C(F)(F)F)ccc3C2)cc1Cl
InChIInChI=1S/C22H24ClF3N2O/c1-21(2,3)12-20(29)27-19-7-6-17(11-18(19)23)28-9-8-14-10-16(22(24,25)26)5-4-15(14)13-28/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,27,29)
InChIKeyJLKZQPXSHYGHBK-UHFFFAOYSA-N
MW424.89 g/mol
LogP6.30
Rot. Bonds3

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

N-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide (PubChem CID 24937328) has the molecular formula C22H24ClF3N2O and a molecular weight of 424.89 g/mol. Its IUPAC name is N-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
PubChem CID24937328
Molecular FormulaC22H24ClF3N2O
Molecular Weight424.89 g/mol
Exact Mass424.15
IUPAC NameN-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(N2CCc3cc(C(F)(F)F)ccc3C2)cc1Cl
InChIInChI=1S/C22H24ClF3N2O/c1-21(2,3)12-20(29)27-19-7-6-17(11-18(19)23)28-9-8-14-10-16(22(24,25)26)5-4-15(14)13-28/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,27,29)
InChIKeyJLKZQPXSHYGHBK-UHFFFAOYSA-N
XLogP6.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.89
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide 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-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
3,3-dimethyl-N-[2-methyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]butanamide
CID 71129138
tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate
CID 145417320
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide
CID 87186223
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanethioamide
CID 58097357
N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 68739807
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
CID 24937204
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 89483270
N-[2,6-dimethyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 58097328
N-[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazol-7-yl]-3,3-dimethylbutanamide
CID 168966982
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
N-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide
CID 11225166

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide (CID 24937328) is N-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(N2CCc3cc(C(F)(F)F)ccc3C2)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is JLKZQPXSHYGHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O/c1-21(2,3)12-20(29)27-19-7-6-17(11-18(19)23)28-9-8-14-10-16(22(24,25)26)5-4-15(14)13-28/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,27,29).
What are the key properties of N-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide?
N-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 424.89 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 24937328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).