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

C21H22Cl2F3N3O2 — CID 159615542

IUPACN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide;2,2,2-trifluoroacetaldehyde
SMILESCNCC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.O=CC(F)(F)F
InChIInChI=1S/C19H21Cl2N3O.C2HF3O/c1-22-9-19(25)23-14-5-3-12(4-6-14)16-10-24(2)11-17-15(16)7-13(20)8-18(17)21;3-2(4,5)1-6/h3-8,16,22H,9-11H2,1-2H3,(H,23,25);1H
InChIKeyMNFVWVDBFUUDRU-UHFFFAOYSA-N
MW476.33 g/mol
LogP4.48
Rot. Bonds4

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

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide;2,2,2-trifluoroacetaldehyde (PubChem CID 159615542) has the molecular formula C21H22Cl2F3N3O2 and a molecular weight of 476.33 g/mol. Its IUPAC name is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide;2,2,2-trifluoroacetaldehyde
PubChem CID159615542
Molecular FormulaC21H22Cl2F3N3O2
Molecular Weight476.33 g/mol
Exact Mass475.10
IUPAC NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide;2,2,2-trifluoroacetaldehyde
SMILESCNCC(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.O=CC(F)(F)F
InChIInChI=1S/C19H21Cl2N3O.C2HF3O/c1-22-9-19(25)23-14-5-3-12(4-6-14)16-10-24(2)11-17-15(16)7-13(20)8-18(17)21;3-2(4,5)1-6/h3-8,16,22H,9-11H2,1-2H3,(H,23,25);1H
InChIKeyMNFVWVDBFUUDRU-UHFFFAOYSA-N
XLogP4.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 54.48
H-Bond Donors ≤ 52
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-(methylamino)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-(methylamino)acetamide;2,2,2-trifluoroacetaldehyde (CID 159615542) is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)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-(methylamino)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-(methylamino)acetamide;2,2,2-trifluoroacetaldehyde is CNCC(=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-(methylamino)acetamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is MNFVWVDBFUUDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O.C2HF3O/c1-22-9-19(25)23-14-5-3-12(4-6-14)16-10-24(2)11-17-15(16)7-13(20)8-18(17)21;3-2(4,5)1-6/h3-8,16,22H,9-11H2,1-2H3,(H,23,25);1H.
What are the key properties of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide;2,2,2-trifluoroacetaldehyde?
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 476.33 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 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-(methylamino)acetamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159615542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).