5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane

C28H35F3N8O5 — CID 144940416

About 5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane

5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane (PubChem CID 144940416) has the molecular formula C28H35F3N8O5 and a molecular weight of 620.63 g/mol. Its IUPAC name is 5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane.

Molecular Properties

• Compound Name: 5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane
• PubChem CID: 144940416
• Molecular Formula: C28H35F3N8O5
• Molecular Weight: 620.63 g/mol
• Exact Mass: 620.27
• IUPAC Name: 5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane
• SMILES: CCC.CN1C(=O)N(c2ccc(/C(N)=N/NN)cc2)C2(CCN(C(=O)CNC(=O)c3cc(OC(F)F)ccc3F)CC2)C1=O
• InChI: InChI=1S/C25H27F3N8O5.C3H8/c1-34-22(39)25(36(24(34)40)15-4-2-14(3-5-15)20(29)32-33-30)8-10-35(11-9-25)19(37)13-31-21(38)17-12-16(41-23(27)28)6-7-18(17)26;1-3-2/h2-7,12,23,33H,8-11,13,30H2,1H3,(H2,29,32)(H,31,38);3H2,1-2H3
• InChIKey: PFCDCMHDKKTDQC-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 175.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane?

The IUPAC name of 5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane (CID 144940416) is 5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane.

What is the SMILES notation for 5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane?

The canonical SMILES for 5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane is CCC.CN1C(=O)N(c2ccc(/C(N)=N/NN)cc2)C2(CCN(C(=O)CNC(=O)c3cc(OC(F)F)ccc3F)CC2)C1=O.

What is the InChIKey of 5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane?

The InChIKey is PFCDCMHDKKTDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O5.C3H8/c1-34-22(39)25(36(24(34)40)15-4-2-14(3-5-15)20(29)32-33-30)8-10-35(11-9-25)19(37)13-31-21(38)17-12-16(41-23(27)28)6-7-18(17)26;1-3-2/h2-7,12,23,33H,8-11,13,30H2,1H3,(H2,29,32)(H,31,38);3H2,1-2H3.

What are the key properties of 5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane?

5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane has a molecular weight of 620.63 g/mol, XLogP of 2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethoxy)-2-fluoro-N-[2-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide;propane is sourced from PubChem (CID 144940416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).