[1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite

C21H24ClF3N4O8 — CID 142676006

About [1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite

[1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite (PubChem CID 142676006) has the molecular formula C21H24ClF3N4O8 and a molecular weight of 552.89 g/mol. Its IUPAC name is [1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite.

Molecular Properties

• Compound Name: [1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite
• PubChem CID: 142676006
• Molecular Formula: C21H24ClF3N4O8
• Molecular Weight: 552.89 g/mol
• Exact Mass: 552.12
• IUPAC Name: [1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite
• SMILES: CC(O)(OF)C(OF)(OF)n1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
• InChI: InChI=1S/C21H24ClF3N4O8/c1-19(33,35-23)21(36-24,37-25)28-16(30)11-27-29(18(28)32)13-6-7-15(22)14(10-13)17(31)26-12-20(34)8-4-2-3-5-9-20/h6-7,10-11,33-34H,2-5,8-9,12H2,1H3,(H,26,31)
• InChIKey: MWBPZRFWIBIJHO-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 154.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.89
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite?

The IUPAC name of [1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite (CID 142676006) is [1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite.

What is the SMILES notation for [1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite?

The canonical SMILES for [1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite is CC(O)(OF)C(OF)(OF)n1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O.

What is the InChIKey of [1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite?

The InChIKey is MWBPZRFWIBIJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O8/c1-19(33,35-23)21(36-24,37-25)28-16(30)11-27-29(18(28)32)13-6-7-15(22)14(10-13)17(31)26-12-20(34)8-4-2-3-5-9-20/h6-7,10-11,33-34H,2-5,8-9,12H2,1H3,(H,26,31).

What are the key properties of [1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite?

[1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite has a molecular weight of 552.89 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite is sourced from PubChem (CID 142676006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).