4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide

C22H17F3N2O — CID 75405981

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H17F3N2O/c23-18-9-10-19(21(25)20(18)24)26-22(28)15-5-7-17(8-6-15)27-12-11-14-3-1-2-4-16(14)13-27/h1-10H,11-13H2,(H,26,28)
InChIKeyUFMRGEMEZMRKQA-UHFFFAOYSA-N
MW382.39 g/mol
LogP4.92
Rot. Bonds3

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide (PubChem CID 75405981) has the molecular formula C22H17F3N2O and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide
PubChem CID75405981
Molecular FormulaC22H17F3N2O
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H17F3N2O/c23-18-9-10-19(21(25)20(18)24)26-22(28)15-5-7-17(8-6-15)27-12-11-14-3-1-2-4-16(14)13-27/h1-10H,11-13H2,(H,26,28)
InChIKeyUFMRGEMEZMRKQA-UHFFFAOYSA-N
XLogP4.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide (CID 75405981) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide is O=C(Nc1ccc(F)c(F)c1F)c1ccc(N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide?
The InChIKey is UFMRGEMEZMRKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O/c23-18-9-10-19(21(25)20(18)24)26-22(28)15-5-7-17(8-6-15)27-12-11-14-3-1-2-4-16(14)13-27/h1-10H,11-13H2,(H,26,28).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide has a molecular weight of 382.39 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide is sourced from PubChem (CID 75405981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).