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

C21H22Cl2F3N3O2 — CID 159524304

IUPAC(2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]propanamide;2,2,2-trifluoroacetaldehyde
SMILESC[C@H](N)C(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.O=CC(F)(F)F
InChIInChI=1S/C19H21Cl2N3O.C2HF3O/c1-11(22)19(25)23-14-5-3-12(4-6-14)16-9-24(2)10-17-15(16)7-13(20)8-18(17)21;3-2(4,5)1-6/h3-8,11,16H,9-10,22H2,1-2H3,(H,23,25);1H/t11-,16?;/m0./s1
InChIKeyMCESYMAIJICKKN-NTXTZHDZSA-N
MW476.33 g/mol
LogP4.60
Rot. Bonds3

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

(2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]propanamide;2,2,2-trifluoroacetaldehyde (PubChem CID 159524304) has the molecular formula C21H22Cl2F3N3O2 and a molecular weight of 476.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]propanamide;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]propanamide;2,2,2-trifluoroacetaldehyde
PubChem CID159524304
Molecular FormulaC21H22Cl2F3N3O2
Molecular Weight476.33 g/mol
Exact Mass475.10
IUPAC Name(2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]propanamide;2,2,2-trifluoroacetaldehyde
SMILESC[C@H](N)C(=O)Nc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.O=CC(F)(F)F
InChIInChI=1S/C19H21Cl2N3O.C2HF3O/c1-11(22)19(25)23-14-5-3-12(4-6-14)16-9-24(2)10-17-15(16)7-13(20)8-18(17)21;3-2(4,5)1-6/h3-8,11,16H,9-10,22H2,1-2H3,(H,23,25);1H/t11-,16?;/m0./s1
InChIKeyMCESYMAIJICKKN-NTXTZHDZSA-N
XLogP4.60
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 54.60
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]propanamide;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]propanamide;2,2,2-trifluoroacetaldehyde (CID 159524304) is (2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]propanamide;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]propanamide;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]propanamide;2,2,2-trifluoroacetaldehyde is C[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]propanamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is MCESYMAIJICKKN-NTXTZHDZSA-N. The full InChI is InChI=1S/C19H21Cl2N3O.C2HF3O/c1-11(22)19(25)23-14-5-3-12(4-6-14)16-9-24(2)10-17-15(16)7-13(20)8-18(17)21;3-2(4,5)1-6/h3-8,11,16H,9-10,22H2,1-2H3,(H,23,25);1H/t11-,16?;/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]propanamide;2,2,2-trifluoroacetaldehyde?
(2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]propanamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 476.33 g/mol, XLogP of 4.60, 3 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]propanamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159524304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).