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

C23H24Cl2F3N3O2 — CID 161092135

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

(2S)-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 161092135) has the molecular formula C23H24Cl2F3N3O2 and a molecular weight of 502.36 g/mol. Its IUPAC name is (2S)-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (2S)-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161092135
• Molecular Formula: C23H24Cl2F3N3O2
• Molecular Weight: 502.36 g/mol
• Exact Mass: 501.12
• IUPAC Name: (2S)-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)[C@@H]3CCCN3)cc2)C1.O=CC(F)(F)F
• InChI: InChI=1S/C21H23Cl2N3O.C2HF3O/c1-26-11-17(16-9-14(22)10-19(23)18(16)12-26)13-4-6-15(7-5-13)25-21(27)20-3-2-8-24-20;3-2(4,5)1-6/h4-7,9-10,17,20,24H,2-3,8,11-12H2,1H3,(H,25,27);1H/t17?,20-;/m0./s1
• InChIKey: UHHYYOHNXSWXAJ-FWCANSBWSA-N
• XLogP: 5.01
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.36
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (2S)-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde (CID 161092135) is (2S)-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (2S)-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (2S)-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)[C@@H]3CCCN3)cc2)C1.O=CC(F)(F)F.

What is the InChIKey of (2S)-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is UHHYYOHNXSWXAJ-FWCANSBWSA-N. The full InChI is InChI=1S/C21H23Cl2N3O.C2HF3O/c1-26-11-17(16-9-14(22)10-19(23)18(16)12-26)13-4-6-15(7-5-13)25-21(27)20-3-2-8-24-20;3-2(4,5)1-6/h4-7,9-10,17,20,24H,2-3,8,11-12H2,1H3,(H,25,27);1H/t17?,20-;/m0./s1.

What are the key properties of (2S)-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde?

(2S)-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 502.36 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161092135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).