N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C30H26F3N3O — CID 23296203

About N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 23296203) has the molecular formula C30H26F3N3O and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 23296203
• Molecular Formula: C30H26F3N3O
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.20
• IUPAC Name: N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: O=C(Nc1ccc2c(c1)CCN(CCc1ccccn1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H26F3N3O/c31-30(32,33)24-11-8-21(9-12-24)27-6-1-2-7-28(27)29(37)35-26-13-10-23-20-36(17-14-22(23)19-26)18-15-25-5-3-4-16-34-25/h1-13,16,19H,14-15,17-18,20H2,(H,35,37)
• InChIKey: XMVILEXDBBLNDS-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 23296203) is N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc2c(c1)CCN(CCc1ccccn1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is XMVILEXDBBLNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O/c31-30(32,33)24-11-8-21(9-12-24)27-6-1-2-7-28(27)29(37)35-26-13-10-23-20-36(17-14-22(23)19-26)18-15-25-5-3-4-16-34-25/h1-13,16,19H,14-15,17-18,20H2,(H,35,37).

What are the key properties of N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 501.55 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 23296203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).