2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide

C25H26F3N3O3S — CID 74228192

About 2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide

2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide (PubChem CID 74228192) has the molecular formula C25H26F3N3O3S and a molecular weight of 505.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide
• PubChem CID: 74228192
• Molecular Formula: C25H26F3N3O3S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.16
• IUPAC Name: 2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide
• SMILES: O=C(/C=C/c1ccsc1)N1CCC2(CC1)CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)c1ccccc1)C2
• InChI: InChI=1S/C25H26F3N3O3S/c26-25(27,28)23(34)29-21(19-4-2-1-3-5-19)22(33)31-14-11-24(17-31)9-12-30(13-10-24)20(32)7-6-18-8-15-35-16-18/h1-8,15-16,21H,9-14,17H2,(H,29,34)/b7-6+/t21-/m0/s1
• InChIKey: WAOVSVVCWOHYQD-BXKJMJEDSA-N
• XLogP: 4.02
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide (CID 74228192) is 2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide is O=C(/C=C/c1ccsc1)N1CCC2(CC1)CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)c1ccccc1)C2.

What is the InChIKey of 2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide?

The InChIKey is WAOVSVVCWOHYQD-BXKJMJEDSA-N. The full InChI is InChI=1S/C25H26F3N3O3S/c26-25(27,28)23(34)29-21(19-4-2-1-3-5-19)22(33)31-14-11-24(17-31)9-12-30(13-10-24)20(32)7-6-18-8-15-35-16-18/h1-8,15-16,21H,9-14,17H2,(H,29,34)/b7-6+/t21-/m0/s1.

What are the key properties of 2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide?

2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide has a molecular weight of 505.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide is sourced from PubChem (CID 74228192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).