2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid)

C26H33F6N3O5 — CID 159293319

About 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid)

2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159293319) has the molecular formula C26H33F6N3O5 and a molecular weight of 581.55 g/mol. Its IUPAC name is 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159293319
• Molecular Formula: C26H33F6N3O5
• Molecular Weight: 581.55 g/mol
• Exact Mass: 581.23
• IUPAC Name: 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C(C)C(N)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H31N3O.2C2HF3O2/c1-3-17(9-16-7-5-4-6-8-16)19-10-20(19)24-18-11-22(12-18)13-25(14-22)15(2)21(23)26;2*3-2(4,5)1(6)7/h4-9,15,18-20,24H,3,10-14H2,1-2H3,(H2,23,26);2*(H,6,7)/b17-9+;;/t15?,19-,20+;;/m0../s1
• InChIKey: ZJVGCEZJSCRMEO-BRVPQDMLSA-N
• XLogP: 4.06
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.55
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 159293319) is 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C(C)C(N)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZJVGCEZJSCRMEO-BRVPQDMLSA-N. The full InChI is InChI=1S/C22H31N3O.2C2HF3O2/c1-3-17(9-16-7-5-4-6-8-16)19-10-20(19)24-18-11-22(12-18)13-25(14-22)15(2)21(23)26;2*3-2(4,5)1(6)7/h4-9,15,18-20,24H,3,10-14H2,1-2H3,(H2,23,26);2*(H,6,7)/b17-9+;;/t15?,19-,20+;;/m0../s1.

What are the key properties of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid)?

2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.55 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159293319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).