2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

C32H29F3N4O2 — CID 3928925

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 3928925) has the molecular formula C32H29F3N4O2 and a molecular weight of 558.60 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
• PubChem CID: 3928925
• Molecular Formula: C32H29F3N4O2
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.22
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCc2ccccc2)c1
• InChI: InChI=1S/C32H29F3N4O2/c33-32(34,35)25-11-6-12-26(19-25)37-31(41)38-27-13-14-29(39-18-16-23-9-4-5-10-24(23)21-39)28(20-27)30(40)36-17-15-22-7-2-1-3-8-22/h1-14,19-20H,15-18,21H2,(H,36,40)(H2,37,38,41)
• InChIKey: YJFMGSKXAGHCCD-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 3928925) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCc2ccccc2)c1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?

The InChIKey is YJFMGSKXAGHCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O2/c33-32(34,35)25-11-6-12-26(19-25)37-31(41)38-27-13-14-29(39-18-16-23-9-4-5-10-24(23)21-39)28(20-27)30(40)36-17-15-22-7-2-1-3-8-22/h1-14,19-20H,15-18,21H2,(H,36,40)(H2,37,38,41).

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 558.60 g/mol, XLogP of 6.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 3928925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).