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

C27H35F6N3O5 — CID 139465155

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

N-ethyl-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 139465155) has the molecular formula C27H35F6N3O5 and a molecular weight of 595.58 g/mol. Its IUPAC name is N-ethyl-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-ethyl-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 139465155
• Molecular Formula: C27H35F6N3O5
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.25
• IUPAC Name: N-ethyl-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCNC(=O)CN1CC2(CC(N[C@@H]3C[C@H]3/C(=C/c3ccccc3)CC)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H33N3O.2C2HF3O2/c1-3-18(10-17-8-6-5-7-9-17)20-11-21(20)25-19-12-23(13-19)15-26(16-23)14-22(27)24-4-2;2*3-2(4,5)1(6)7/h5-10,19-21,25H,3-4,11-16H2,1-2H3,(H,24,27);2*(H,6,7)/b18-10+;;/t20-,21+;;/m0../s1
• InChIKey: CUKYJLXPJRAYSS-ZXLXGYSWSA-N
• XLogP: 4.33
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-ethyl-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 139465155) is N-ethyl-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-ethyl-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CCNC(=O)CN1CC2(CC(N[C@@H]3C[C@H]3/C(=C/c3ccccc3)CC)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is CUKYJLXPJRAYSS-ZXLXGYSWSA-N. The full InChI is InChI=1S/C23H33N3O.2C2HF3O2/c1-3-18(10-17-8-6-5-7-9-17)20-11-21(20)25-19-12-23(13-19)15-26(16-23)14-22(27)24-4-2;2*3-2(4,5)1(6)7/h5-10,19-21,25H,3-4,11-16H2,1-2H3,(H,24,27);2*(H,6,7)/b18-10+;;/t20-,21+;;/m0../s1.

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

N-ethyl-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 595.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 139465155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).