N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide

C23H20F3N3O — CID 55801413

IUPACN-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCc1ccc(N2CCc3ccccc3C2)nc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N3O/c24-23(25,26)20-7-3-6-18(12-20)22(30)28-14-16-8-9-21(27-13-16)29-11-10-17-4-1-2-5-19(17)15-29/h1-9,12-13H,10-11,14-15H2,(H,28,30)
InChIKeyZQXKGNHASTZBJD-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.59
Rot. Bonds4

About N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide

N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 55801413) has the molecular formula C23H20F3N3O and a molecular weight of 411.43 g/mol. Its IUPAC name is N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID55801413
Molecular FormulaC23H20F3N3O
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC NameN-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCc1ccc(N2CCc3ccccc3C2)nc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N3O/c24-23(25,26)20-7-3-6-18(12-20)22(30)28-14-16-8-9-21(27-13-16)29-11-10-17-4-1-2-5-19(17)15-29/h1-9,12-13H,10-11,14-15H2,(H,28,30)
InChIKeyZQXKGNHASTZBJD-UHFFFAOYSA-N
XLogP4.59
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide (CID 55801413) is N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide is O=C(NCc1ccc(N2CCc3ccccc3C2)nc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZQXKGNHASTZBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O/c24-23(25,26)20-7-3-6-18(12-20)22(30)28-14-16-8-9-21(27-13-16)29-11-10-17-4-1-2-5-19(17)15-29/h1-9,12-13H,10-11,14-15H2,(H,28,30).
What are the key properties of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide?
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 411.43 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 55801413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).