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

C33H41F2N5O3 — CID 59827748

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

N-[(1S)-3-(2',5'-dioxo-3'-propan-2-yl-1'-pyridin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 59827748) has the molecular formula C33H41F2N5O3 and a molecular weight of 593.72 g/mol. Its IUPAC name is N-[(1S)-3-(2',5'-dioxo-3'-propan-2-yl-1'-pyridin-4-ylspiro[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'-dioxo-3'-propan-2-yl-1'-pyridin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 59827748
• Molecular Formula: C33H41F2N5O3
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.32
• IUPAC Name: N-[(1S)-3-(2',5'-dioxo-3'-propan-2-yl-1'-pyridin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: CC(C)N1C(=O)N(c2ccncc2)C(=O)C12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
• InChI: InChI=1S/C33H41F2N5O3/c1-22(2)40-31(43)39(25-12-17-36-18-13-25)30(42)32(40)20-26-8-9-27(21-32)38(26)19-14-28(23-6-4-3-5-7-23)37-29(41)24-10-15-33(34,35)16-11-24/h3-7,12-13,17-18,22,24,26-28H,8-11,14-16,19-21H2,1-2H3,(H,37,41)/t26?,27?,28-,32?/m0/s1
• InChIKey: PXAUOBGOKIQBFA-DHSJBIQZSA-N
• XLogP: 5.70
• TPSA: 85.85 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	593.72
LogP ≤ 5	5.70
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 N-[(1S)-3-(2',5'-dioxo-3'-propan-2-yl-1'-pyridin-4-ylspiro[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'-dioxo-3'-propan-2-yl-1'-pyridin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 59827748) is N-[(1S)-3-(2',5'-dioxo-3'-propan-2-yl-1'-pyridin-4-ylspiro[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'-dioxo-3'-propan-2-yl-1'-pyridin-4-ylspiro[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'-dioxo-3'-propan-2-yl-1'-pyridin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is CC(C)N1C(=O)N(c2ccncc2)C(=O)C12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.

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

The InChIKey is PXAUOBGOKIQBFA-DHSJBIQZSA-N. The full InChI is InChI=1S/C33H41F2N5O3/c1-22(2)40-31(43)39(25-12-17-36-18-13-25)30(42)32(40)20-26-8-9-27(21-32)38(26)19-14-28(23-6-4-3-5-7-23)37-29(41)24-10-15-33(34,35)16-11-24/h3-7,12-13,17-18,22,24,26-28H,8-11,14-16,19-21H2,1-2H3,(H,37,41)/t26?,27?,28-,32?/m0/s1.

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

N-[(1S)-3-(2',5'-dioxo-3'-propan-2-yl-1'-pyridin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 593.72 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-(2',5'-dioxo-3'-propan-2-yl-1'-pyridin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 59827748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).