4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one

C19H24F3NO — CID 132596148

IUPAC4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one
SMILESCN1CC(C)(CC2CCCCC2)c2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C19H24F3NO/c1-18(11-13-6-4-3-5-7-13)12-23(2)17(24)15-9-8-14(10-16(15)18)19(20,21)22/h8-10,13H,3-7,11-12H2,1-2H3
InChIKeyKCMKCQCZRLDHMK-UHFFFAOYSA-N
MW339.40 g/mol
LogP5.02
Rot. Bonds2

About 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one

4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one (PubChem CID 132596148) has the molecular formula C19H24F3NO and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one
PubChem CID132596148
Molecular FormulaC19H24F3NO
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one
SMILESCN1CC(C)(CC2CCCCC2)c2cc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C19H24F3NO/c1-18(11-13-6-4-3-5-7-13)12-23(2)17(24)15-9-8-14(10-16(15)18)19(20,21)22/h8-10,13H,3-7,11-12H2,1-2H3
InChIKeyKCMKCQCZRLDHMK-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one 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

4-Benzyl-1-(3-methylbenzoyl)piperidine
CID 1378917
N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine
CID 51031001
N-(4-Methylbenzoyl)-4-benzylpiperidine
CID 1415427
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
N-methyl-N-(2-{1-[(2-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553615
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25218397
N-hydroxy-2-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60168030
2-[(E)-3-(4-fluorophenyl)-2-(4-methylphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60198519
2-[(E)-3-(2,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 71449487
Naphthalen-1-yl(piperidin-1-yl)methanone
CID 229390

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one?
The IUPAC name of 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one (CID 132596148) is 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one is CN1CC(C)(CC2CCCCC2)c2cc(C(F)(F)F)ccc2C1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one?
The InChIKey is KCMKCQCZRLDHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO/c1-18(11-13-6-4-3-5-7-13)12-23(2)17(24)15-9-8-14(10-16(15)18)19(20,21)22/h8-10,13H,3-7,11-12H2,1-2H3.
What are the key properties of 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one?
4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one has a molecular weight of 339.40 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one is sourced from PubChem (CID 132596148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).