2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate

C22H18ClF5N4O3 — CID 90979041

About 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate

2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 90979041) has the molecular formula C22H18ClF5N4O3 and a molecular weight of 516.85 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 90979041
• Molecular Formula: C22H18ClF5N4O3
• Molecular Weight: 516.85 g/mol
• Exact Mass: 516.10
• IUPAC Name: 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: O=C(Nc1cc2cc(F)ccc2cn1)OCCNC(=O)C(NCc1cccc(F)c1Cl)C(F)(F)F
• InChI: InChI=1S/C22H18ClF5N4O3/c23-18-13(2-1-3-16(18)25)11-31-19(22(26,27)28)20(33)29-6-7-35-21(34)32-17-9-14-8-15(24)5-4-12(14)10-30-17/h1-5,8-10,19,31H,6-7,11H2,(H,29,33)(H,30,32,34)
• InChIKey: SNVHJRUWEABISG-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.85
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate (CID 90979041) is 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate.

What is the SMILES notation for 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate?

The canonical SMILES for 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate is O=C(Nc1cc2cc(F)ccc2cn1)OCCNC(=O)C(NCc1cccc(F)c1Cl)C(F)(F)F.

What is the InChIKey of 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate?

The InChIKey is SNVHJRUWEABISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF5N4O3/c23-18-13(2-1-3-16(18)25)11-31-19(22(26,27)28)20(33)29-6-7-35-21(34)32-17-9-14-8-15(24)5-4-12(14)10-30-17/h1-5,8-10,19,31H,6-7,11H2,(H,29,33)(H,30,32,34).

What are the key properties of 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate?

2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 516.85 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 90979041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).