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

C27H27F3N4O2 — CID 42751578

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 42751578) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
• PubChem CID: 42751578
• Molecular Formula: C27H27F3N4O2
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.21
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
• SMILES: CC(C)NC(=O)c1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1N1CCc2ccccc2C1
• InChI: InChI=1S/C27H27F3N4O2/c1-17(2)31-25(35)21-15-20(32-26(36)33-23-10-6-5-9-22(23)27(28,29)30)11-12-24(21)34-14-13-18-7-3-4-8-19(18)16-34/h3-12,15,17H,13-14,16H2,1-2H3,(H,31,35)(H2,32,33,36)
• InChIKey: WNOUKPLKKCAAND-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	6.05
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-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 42751578) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

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

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide is CC(C)NC(=O)c1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1N1CCc2ccccc2C1.

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

The InChIKey is WNOUKPLKKCAAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-17(2)31-25(35)21-15-20(32-26(36)33-23-10-6-5-9-22(23)27(28,29)30)11-12-24(21)34-14-13-18-7-3-4-8-19(18)16-34/h3-12,15,17H,13-14,16H2,1-2H3,(H,31,35)(H2,32,33,36).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 496.53 g/mol, XLogP of 6.05, 5 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-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 42751578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).