5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide

C26H26ClFN4O2 — CID 1064166

About 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide

5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide (PubChem CID 1064166) has the molecular formula C26H26ClFN4O2 and a molecular weight of 480.97 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide
• PubChem CID: 1064166
• Molecular Formula: C26H26ClFN4O2
• Molecular Weight: 480.97 g/mol
• Exact Mass: 480.17
• IUPAC Name: 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide
• SMILES: CC(C)NC(=O)c1cc(NC(=O)Nc2ccc(F)c(Cl)c2)ccc1N1CCc2ccccc2C1
• InChI: InChI=1S/C26H26ClFN4O2/c1-16(2)29-25(33)21-13-19(30-26(34)31-20-7-9-23(28)22(27)14-20)8-10-24(21)32-12-11-17-5-3-4-6-18(17)15-32/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,29,33)(H2,30,31,34)
• InChIKey: UGURJQJCEWFDRC-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.97
LogP ≤ 5	5.82
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 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide?

The IUPAC name of 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide (CID 1064166) is 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide.

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

The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cc(NC(=O)Nc2ccc(F)c(Cl)c2)ccc1N1CCc2ccccc2C1.

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

The InChIKey is UGURJQJCEWFDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O2/c1-16(2)29-25(33)21-13-19(30-26(34)31-20-7-9-23(28)22(27)14-20)8-10-24(21)32-12-11-17-5-3-4-6-18(17)15-32/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,29,33)(H2,30,31,34).

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

5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide has a molecular weight of 480.97 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 1064166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).