(4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H17F3N2O4 — CID 59536297

IUPAC(4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O4/c24-23(25,26)17-7-5-16(6-8-17)21-20-4-2-1-3-15(20)13-14-27(21)22(29)32-19-11-9-18(10-12-19)28(30)31/h1-12,21H,13-14H2/t21-/m1/s1
InChIKeyWGJWFGQAWVJOMM-OAQYLSRUSA-N
MW442.39 g/mol
LogP5.76
Rot. Bonds3

About (4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

(4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59536297) has the molecular formula C23H17F3N2O4 and a molecular weight of 442.39 g/mol. Its IUPAC name is (4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59536297
Molecular FormulaC23H17F3N2O4
Molecular Weight442.39 g/mol
Exact Mass442.11
IUPAC Name(4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O4/c24-23(25,26)17-7-5-16(6-8-17)21-20-4-2-1-3-15(20)13-14-27(21)22(29)32-19-11-9-18(10-12-19)28(30)31/h1-12,21H,13-14H2/t21-/m1/s1
InChIKeyWGJWFGQAWVJOMM-OAQYLSRUSA-N
XLogP5.76
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59536297) is (4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WGJWFGQAWVJOMM-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H17F3N2O4/c24-23(25,26)17-7-5-16(6-8-17)21-20-4-2-1-3-15(20)13-14-27(21)22(29)32-19-11-9-18(10-12-19)28(30)31/h1-12,21H,13-14H2/t21-/m1/s1.
What are the key properties of (4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 442.39 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59536297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).