1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide

C28H31ClF3N5O4 — CID 178028284

About 1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide

1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide (PubChem CID 178028284) has the molecular formula C28H31ClF3N5O4 and a molecular weight of 594.03 g/mol. Its IUPAC name is 1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide.

Molecular Properties

• Compound Name: 1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide
• PubChem CID: 178028284
• Molecular Formula: C28H31ClF3N5O4
• Molecular Weight: 594.03 g/mol
• Exact Mass: 593.20
• IUPAC Name: 1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide
• SMILES: CNc1cc(C(COC)N2CC(F)(F)CNC2=O)ccn1.Fc1ccccc1Cl.O=CCNC(=O)c1ccccc1
• InChI: InChI=1S/C13H18F2N4O2.C9H9NO2.C6H4ClF/c1-16-11-5-9(3-4-17-11)10(6-21-2)19-8-13(14,15)7-18-12(19)20;11-7-6-10-9(12)8-4-2-1-3-5-8;7-5-3-1-2-4-6(5)8/h3-5,10H,6-8H2,1-2H3,(H,16,17)(H,18,20);1-5,7H,6H2,(H,10,12);1-4H
• InChIKey: HIFSQCIZZPSCGS-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.03
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide?

The IUPAC name of 1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide (CID 178028284) is 1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide.

What is the SMILES notation for 1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide?

The canonical SMILES for 1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide is CNc1cc(C(COC)N2CC(F)(F)CNC2=O)ccn1.Fc1ccccc1Cl.O=CCNC(=O)c1ccccc1.

What is the InChIKey of 1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide?

The InChIKey is HIFSQCIZZPSCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O2.C9H9NO2.C6H4ClF/c1-16-11-5-9(3-4-17-11)10(6-21-2)19-8-13(14,15)7-18-12(19)20;11-7-6-10-9(12)8-4-2-1-3-5-8;7-5-3-1-2-4-6(5)8/h3-5,10H,6-8H2,1-2H3,(H,16,17)(H,18,20);1-5,7H,6H2,(H,10,12);1-4H.

What are the key properties of 1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide?

1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide has a molecular weight of 594.03 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-fluorobenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;N-(2-oxoethyl)benzamide is sourced from PubChem (CID 178028284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).