2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide

C24H31F3N2O3S — CID 122648965

About 2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide

2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide (PubChem CID 122648965) has the molecular formula C24H31F3N2O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
• PubChem CID: 122648965
• Molecular Formula: C24H31F3N2O3S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.20
• IUPAC Name: 2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(C1)CN(CCS(C)(=O)=O)C2
• InChI: InChI=1S/C24H31F3N2O3S/c1-3-18(11-17-7-5-4-6-8-17)20-12-21(20)29(22(30)24(25,26)27)19-13-23(14-19)15-28(16-23)9-10-33(2,31)32/h4-8,11,19-21H,3,9-10,12-16H2,1-2H3/b18-11+/t20-,21+/m0/s1
• InChIKey: FNNKRDSPDBLVFF-UPUQJVGDSA-N
• XLogP: 3.77
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide (CID 122648965) is 2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(C1)CN(CCS(C)(=O)=O)C2.

What is the InChIKey of 2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?

The InChIKey is FNNKRDSPDBLVFF-UPUQJVGDSA-N. The full InChI is InChI=1S/C24H31F3N2O3S/c1-3-18(11-17-7-5-4-6-8-17)20-12-21(20)29(22(30)24(25,26)27)19-13-23(14-19)15-28(16-23)9-10-33(2,31)32/h4-8,11,19-21H,3,9-10,12-16H2,1-2H3/b18-11+/t20-,21+/m0/s1.

What are the key properties of 2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?

2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide has a molecular weight of 484.58 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide is sourced from PubChem (CID 122648965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).