4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione

C19H22F3NO2 — CID 138982706

IUPAC4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione
SMILESCN1C(=O)c2ccc(C(F)(F)F)cc2C(C)(CC2CCCCC2)C1=O
InChIInChI=1S/C19H22F3NO2/c1-18(11-12-6-4-3-5-7-12)15-10-13(19(20,21)22)8-9-14(15)16(24)23(2)17(18)25/h8-10,12H,3-7,11H2,1-2H3
InChIKeyKKSYNJIPKUSGHC-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.55
Rot. Bonds2

About 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione

4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione (PubChem CID 138982706) has the molecular formula C19H22F3NO2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione
PubChem CID138982706
Molecular FormulaC19H22F3NO2
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione
SMILESCN1C(=O)c2ccc(C(F)(F)F)cc2C(C)(CC2CCCCC2)C1=O
InChIInChI=1S/C19H22F3NO2/c1-18(11-12-6-4-3-5-7-12)15-10-13(19(20,21)22)8-9-14(15)16(24)23(2)17(18)25/h8-10,12H,3-7,11H2,1-2H3
InChIKeyKKSYNJIPKUSGHC-UHFFFAOYSA-N
XLogP4.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Naphthalenediimide
CID 157464
2-Benzyl-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 267579
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
Azonafide
CID 9948896
2-(5-Selenocyanato-pentyl)-benzo[de]isoquinoline 1,3-dione
CID 11983313
N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25218397
[1-(4-Methylbenzoyl)piperidin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 2741902
2-(2-Methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline
CID 576973
2-(2-Phenylethyl)-1,3(2H,4H)-isoquinolinedione
CID 713096
1-(3,4-Dimethylbenzoyl)-4-methylpiperidine
CID 789001
2-Methyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 349436
(13aS)-11-(trifluoromethyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 168281237

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione?
The IUPAC name of 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione (CID 138982706) is 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione.
What is the SMILES notation for 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione?
The canonical SMILES for 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione is CN1C(=O)c2ccc(C(F)(F)F)cc2C(C)(CC2CCCCC2)C1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione?
The InChIKey is KKSYNJIPKUSGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO2/c1-18(11-12-6-4-3-5-7-12)15-10-13(19(20,21)22)8-9-14(15)16(24)23(2)17(18)25/h8-10,12H,3-7,11H2,1-2H3.
What are the key properties of 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione?
4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione has a molecular weight of 353.38 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione is sourced from PubChem (CID 138982706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).