(2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)

C28H38F6N2O5 — CID 155143027

About (2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)

(2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155143027) has the molecular formula C28H38F6N2O5 and a molecular weight of 596.61 g/mol. Its IUPAC name is (2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155143027
• Molecular Formula: C28H38F6N2O5
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.27
• IUPAC Name: (2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC/C(=C\c1ccccc1)[C@H]1C[C@@H]1NC1CC2(CCN(C[C@@H](C)O)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H36N2O.2C2HF3O2/c1-3-20(13-19-7-5-4-6-8-19)22-14-23(22)25-21-15-24(16-21)9-11-26(12-10-24)17-18(2)27;2*3-2(4,5)1(6)7/h4-8,13,18,21-23,25,27H,3,9-12,14-17H2,1-2H3;2*(H,6,7)/b20-13+;;/t18-,22-,23+;;/m1../s1
• InChIKey: UUNVZLBNHLIIKB-SYOSJVQJSA-N
• XLogP: 5.35
• TPSA: 110.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 155143027) is (2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)[C@H]1C[C@@H]1NC1CC2(CCN(C[C@@H](C)O)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UUNVZLBNHLIIKB-SYOSJVQJSA-N. The full InChI is InChI=1S/C24H36N2O.2C2HF3O2/c1-3-20(13-19-7-5-4-6-8-19)22-14-23(22)25-21-15-24(16-21)9-11-26(12-10-24)17-18(2)27;2*3-2(4,5)1(6)7/h4-8,13,18,21-23,25,27H,3,9-12,14-17H2,1-2H3;2*(H,6,7)/b20-13+;;/t18-,22-,23+;;/m1../s1.

What are the key properties of (2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?

(2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 596.61 g/mol, XLogP of 5.35, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155143027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).