N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C25H32F2N4O3 — CID 59827681

About N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 59827681) has the molecular formula C25H32F2N4O3 and a molecular weight of 474.55 g/mol. Its IUPAC name is N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 59827681
• Molecular Formula: C25H32F2N4O3
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.24
• IUPAC Name: N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: O=C1NC(=O)C2(CC3CCC(C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)N1
• InChI: InChI=1S/C25H32F2N4O3/c26-25(27)11-8-17(9-12-25)21(32)28-20(16-4-2-1-3-5-16)10-13-31-18-6-7-19(31)15-24(14-18)22(33)29-23(34)30-24/h1-5,17-20H,6-15H2,(H,28,32)(H2,29,30,33,34)/t18?,19?,20-,24?/m0/s1
• InChIKey: NFQAHHGJUSGMOJ-HBKLEIMZSA-N
• XLogP: 3.26
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 59827681) is N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is O=C1NC(=O)C2(CC3CCC(C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)N1.

What is the InChIKey of N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is NFQAHHGJUSGMOJ-HBKLEIMZSA-N. The full InChI is InChI=1S/C25H32F2N4O3/c26-25(27)11-8-17(9-12-25)21(32)28-20(16-4-2-1-3-5-16)10-13-31-18-6-7-19(31)15-24(14-18)22(33)29-23(34)30-24/h1-5,17-20H,6-15H2,(H,28,32)(H2,29,30,33,34)/t18?,19?,20-,24?/m0/s1.

What are the key properties of N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?

N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 474.55 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 59827681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).