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

C23H24Cl2F3N3O2 — CID 159690480

IUPAC(2S)-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)[C@@H]3CCCN3)c2)C1.O=CC(F)(F)F
InChIInChI=1S/C21H23Cl2N3O.C2HF3O/c1-26-11-17(16-9-14(22)10-19(23)18(16)12-26)13-4-2-5-15(8-13)25-21(27)20-6-3-7-24-20;3-2(4,5)1-6/h2,4-5,8-10,17,20,24H,3,6-7,11-12H2,1H3,(H,25,27);1H/t17?,20-;/m0./s1
InChIKeyMWIOYUNIVOHVRL-FWCANSBWSA-N
MW502.36 g/mol
LogP5.01
Rot. Bonds3

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

(2S)-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 159690480) has the molecular formula C23H24Cl2F3N3O2 and a molecular weight of 502.36 g/mol. Its IUPAC name is (2S)-N-[3-(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-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde
PubChem CID159690480
Molecular FormulaC23H24Cl2F3N3O2
Molecular Weight502.36 g/mol
Exact Mass501.12
IUPAC Name(2S)-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)[C@@H]3CCCN3)c2)C1.O=CC(F)(F)F
InChIInChI=1S/C21H23Cl2N3O.C2HF3O/c1-26-11-17(16-9-14(22)10-19(23)18(16)12-26)13-4-2-5-15(8-13)25-21(27)20-6-3-7-24-20;3-2(4,5)1-6/h2,4-5,8-10,17,20,24H,3,6-7,11-12H2,1H3,(H,25,27);1H/t17?,20-;/m0./s1
InChIKeyMWIOYUNIVOHVRL-FWCANSBWSA-N
XLogP5.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.36
LogP ≤ 55.01
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)-N-[3-(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-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde (CID 159690480) is (2S)-N-[3-(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-[3-(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-[3-(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(c2cccc(NC(=O)[C@@H]3CCCN3)c2)C1.O=CC(F)(F)F.
What is the InChIKey of (2S)-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is MWIOYUNIVOHVRL-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)13-4-2-5-15(8-13)25-21(27)20-6-3-7-24-20;3-2(4,5)1-6/h2,4-5,8-10,17,20,24H,3,6-7,11-12H2,1H3,(H,25,27);1H/t17?,20-;/m0./s1.
What are the key properties of (2S)-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetaldehyde?
(2S)-N-[3-(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-[3-(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 159690480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).