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

C30H42F2N4O3 — CID 59827757

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

N-[(1S)-3-(3'-ethyl-2',5'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 59827757) has the molecular formula C30H42F2N4O3 and a molecular weight of 544.69 g/mol. Its IUPAC name is N-[(1S)-3-(3'-ethyl-2',5'-dioxo-1'-propan-2-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-(3'-ethyl-2',5'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 59827757
• Molecular Formula: C30H42F2N4O3
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.32
• IUPAC Name: N-[(1S)-3-(3'-ethyl-2',5'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: CCN1C(=O)N(C(C)C)C(=O)C12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
• InChI: InChI=1S/C30H42F2N4O3/c1-4-35-28(39)36(20(2)3)27(38)29(35)18-23-10-11-24(19-29)34(23)17-14-25(21-8-6-5-7-9-21)33-26(37)22-12-15-30(31,32)16-13-22/h5-9,20,22-25H,4,10-19H2,1-3H3,(H,33,37)/t23?,24?,25-,29?/m0/s1
• InChIKey: HDDUWXSNXHCWSM-VSLWWDIBSA-N
• XLogP: 5.12
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
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-(3'-ethyl-2',5'-dioxo-1'-propan-2-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-(3'-ethyl-2',5'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 59827757) is N-[(1S)-3-(3'-ethyl-2',5'-dioxo-1'-propan-2-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-(3'-ethyl-2',5'-dioxo-1'-propan-2-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-(3'-ethyl-2',5'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is CCN1C(=O)N(C(C)C)C(=O)C12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.

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

The InChIKey is HDDUWXSNXHCWSM-VSLWWDIBSA-N. The full InChI is InChI=1S/C30H42F2N4O3/c1-4-35-28(39)36(20(2)3)27(38)29(35)18-23-10-11-24(19-29)34(23)17-14-25(21-8-6-5-7-9-21)33-26(37)22-12-15-30(31,32)16-13-22/h5-9,20,22-25H,4,10-19H2,1-3H3,(H,33,37)/t23?,24?,25-,29?/m0/s1.

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

N-[(1S)-3-(3'-ethyl-2',5'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 544.69 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-(3'-ethyl-2',5'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 59827757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).