N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde

C22H24Cl2F3N3O2 — CID 158579933

IUPACN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde
SMILESCN(C)CC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.O=CC(F)(F)F
InChIInChI=1S/C20H23Cl2N3O.C2HF3O/c1-24(2)12-20(26)23-15-6-4-13(5-7-15)17-10-25(3)11-18-16(17)8-14(21)9-19(18)22;3-2(4,5)1-6/h4-9,17H,10-12H2,1-3H3,(H,23,26);1H
InChIKeyHTCXCYNCNIMLLQ-UHFFFAOYSA-N
MW490.35 g/mol
LogP4.82
Rot. Bonds4

About N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158579933) has the molecular formula C22H24Cl2F3N3O2 and a molecular weight of 490.35 g/mol. Its IUPAC name is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde
PubChem CID158579933
Molecular FormulaC22H24Cl2F3N3O2
Molecular Weight490.35 g/mol
Exact Mass489.12
IUPAC NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde
SMILESCN(C)CC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.O=CC(F)(F)F
InChIInChI=1S/C20H23Cl2N3O.C2HF3O/c1-24(2)12-20(26)23-15-6-4-13(5-7-15)17-10-25(3)11-18-16(17)8-14(21)9-19(18)22;3-2(4,5)1-6/h4-9,17H,10-12H2,1-3H3,(H,23,26);1H
InChIKeyHTCXCYNCNIMLLQ-UHFFFAOYSA-N
XLogP4.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde (CID 158579933) is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde is CN(C)CC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.O=CC(F)(F)F.
What is the InChIKey of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is HTCXCYNCNIMLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O.C2HF3O/c1-24(2)12-20(26)23-15-6-4-13(5-7-15)17-10-25(3)11-18-16(17)8-14(21)9-19(18)22;3-2(4,5)1-6/h4-9,17H,10-12H2,1-3H3,(H,23,26);1H.
What are the key properties of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde?
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 490.35 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158579933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).