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

C29H30F3N3O2 — CID 23296192

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

N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 23296192) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 23296192
• Molecular Formula: C29H30F3N3O2
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.23
• IUPAC Name: N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: CCN(CC)C(=O)CN1CCc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2C1
• InChI: InChI=1S/C29H30F3N3O2/c1-3-35(4-2)27(36)19-34-16-15-21-17-24(14-11-22(21)18-34)33-28(37)26-8-6-5-7-25(26)20-9-12-23(13-10-20)29(30,31)32/h5-14,17H,3-4,15-16,18-19H2,1-2H3,(H,33,37)
• InChIKey: NHRFLOWUMZHRBN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 23296192) is N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is CCN(CC)C(=O)CN1CCc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2C1.

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

The InChIKey is NHRFLOWUMZHRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O2/c1-3-35(4-2)27(36)19-34-16-15-21-17-24(14-11-22(21)18-34)33-28(37)26-8-6-5-7-25(26)20-9-12-23(13-10-20)29(30,31)32/h5-14,17H,3-4,15-16,18-19H2,1-2H3,(H,33,37).

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

N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 509.57 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 23296192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).