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

C28H36F6N2O6 — CID 160766224

About 5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid)

5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 160766224) has the molecular formula C28H36F6N2O6 and a molecular weight of 610.59 g/mol. Its IUPAC name is 5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160766224
• Molecular Formula: C28H36F6N2O6
• Molecular Weight: 610.59 g/mol
• Exact Mass: 610.25
• IUPAC Name: 5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CC(=O)CCCO)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H34N2O2.2C2HF3O2/c1-2-19(11-18-7-4-3-5-8-18)22-12-23(22)25-20-13-24(14-20)16-26(17-24)15-21(28)9-6-10-27;2*3-2(4,5)1(6)7/h3-5,7-8,11,20,22-23,25,27H,2,6,9-10,12-17H2,1H3;2*(H,6,7)/b19-11+;;/t22-,23+;;/m0../s1
• InChIKey: OOGAORQHLBVZNO-XQFUXQCKSA-N
• XLogP: 4.53
• TPSA: 127.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 160766224) is 5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CC(=O)CCCO)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OOGAORQHLBVZNO-XQFUXQCKSA-N. The full InChI is InChI=1S/C24H34N2O2.2C2HF3O2/c1-2-19(11-18-7-4-3-5-8-18)22-12-23(22)25-20-13-24(14-20)16-26(17-24)15-21(28)9-6-10-27;2*3-2(4,5)1(6)7/h3-5,7-8,11,20,22-23,25,27H,2,6,9-10,12-17H2,1H3;2*(H,6,7)/b19-11+;;/t22-,23+;;/m0../s1.

What are the key properties of 5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid)?

5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 610.59 g/mol, XLogP of 4.53, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160766224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).