4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

C33H46F2N4O4 — CID 72572309

About 4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (PubChem CID 72572309) has the molecular formula C33H46F2N4O4 and a molecular weight of 600.75 g/mol. Its IUPAC name is 4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• PubChem CID: 72572309
• Molecular Formula: C33H46F2N4O4
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.35
• IUPAC Name: 4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• SMILES: CC(C)N1C(=O)N(C2CCOCC2)C(=O)C12CC1CCC(C2)N1CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
• InChI: InChI=1S/C33H46F2N4O4/c1-22(2)39-31(42)38(25-13-18-43-19-14-25)30(41)32(39)20-26-8-9-27(21-32)37(26)17-12-28(23-6-4-3-5-7-23)36-29(40)24-10-15-33(34,35)16-11-24/h3-7,22,24-28H,8-21H2,1-2H3,(H,36,40)
• InChIKey: OYHODVOODNMYEB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The IUPAC name of 4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (CID 72572309) is 4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is CC(C)N1C(=O)N(C2CCOCC2)C(=O)C12CC1CCC(C2)N1CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1.

What is the InChIKey of 4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The InChIKey is OYHODVOODNMYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2N4O4/c1-22(2)39-31(42)38(25-13-18-43-19-14-25)30(41)32(39)20-26-8-9-27(21-32)37(26)17-12-28(23-6-4-3-5-7-23)36-29(40)24-10-15-33(34,35)16-11-24/h3-7,22,24-28H,8-21H2,1-2H3,(H,36,40).

What are the key properties of 4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide has a molecular weight of 600.75 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[3-[1'-(oxan-4-yl)-2',5'-dioxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 72572309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).