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

C22H24Cl2F3N3O2 — CID 161497720

IUPAC(2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;2,2,2-trifluoroacetaldehyde
SMILESCC[C@H](N)C(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.O=CC(F)(F)F
InChIInChI=1S/C20H23Cl2N3O.C2HF3O/c1-3-19(23)20(26)24-14-6-4-12(5-7-14)16-10-25(2)11-17-15(16)8-13(21)9-18(17)22;3-2(4,5)1-6/h4-9,16,19H,3,10-11,23H2,1-2H3,(H,24,26);1H/t16?,19-;/m0./s1
InChIKeyWGKWLOPVMQRDRU-BKEIEZAHSA-N
MW490.35 g/mol
LogP4.99
Rot. Bonds4

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

(2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;2,2,2-trifluoroacetaldehyde (PubChem CID 161497720) has the molecular formula C22H24Cl2F3N3O2 and a molecular weight of 490.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;2,2,2-trifluoroacetaldehyde
PubChem CID161497720
Molecular FormulaC22H24Cl2F3N3O2
Molecular Weight490.35 g/mol
Exact Mass489.12
IUPAC Name(2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;2,2,2-trifluoroacetaldehyde
SMILESCC[C@H](N)C(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.O=CC(F)(F)F
InChIInChI=1S/C20H23Cl2N3O.C2HF3O/c1-3-19(23)20(26)24-14-6-4-12(5-7-14)16-10-25(2)11-17-15(16)8-13(21)9-18(17)22;3-2(4,5)1-6/h4-9,16,19H,3,10-11,23H2,1-2H3,(H,24,26);1H/t16?,19-;/m0./s1
InChIKeyWGKWLOPVMQRDRU-BKEIEZAHSA-N
XLogP4.99
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 54.99
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 (2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;2,2,2-trifluoroacetaldehyde (CID 161497720) is (2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;2,2,2-trifluoroacetaldehyde is CC[C@H](N)C(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.O=CC(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is WGKWLOPVMQRDRU-BKEIEZAHSA-N. The full InChI is InChI=1S/C20H23Cl2N3O.C2HF3O/c1-3-19(23)20(26)24-14-6-4-12(5-7-14)16-10-25(2)11-17-15(16)8-13(21)9-18(17)22;3-2(4,5)1-6/h4-9,16,19H,3,10-11,23H2,1-2H3,(H,24,26);1H/t16?,19-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;2,2,2-trifluoroacetaldehyde?
(2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 490.35 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butanamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161497720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).