1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)

C25H33F6N3O5 — CID 118746887

About 1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)

1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746887) has the molecular formula C25H33F6N3O5 and a molecular weight of 569.54 g/mol. Its IUPAC name is 1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746887
• Molecular Formula: C25H33F6N3O5
• Molecular Weight: 569.54 g/mol
• Exact Mass: 569.23
• IUPAC Name: 1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(CCc1cccnc1)N1CCC2(CCN(CC3CCCC3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H31N3O.2C2HF3O2/c25-20(8-7-18-6-3-11-22-14-18)24-13-10-21(17-24)9-12-23(16-21)15-19-4-1-2-5-19;2*3-2(4,5)1(6)7/h3,6,11,14,19H,1-2,4-5,7-10,12-13,15-17H2;2*(H,6,7)
• InChIKey: VZPUOUKBRNVNPL-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 118746887) is 1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) is O=C(CCc1cccnc1)N1CCC2(CCN(CC3CCCC3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VZPUOUKBRNVNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O.2C2HF3O2/c25-20(8-7-18-6-3-11-22-14-18)24-13-10-21(17-24)9-12-23(16-21)15-19-4-1-2-5-19;2*3-2(4,5)1(6)7/h3,6,11,14,19H,1-2,4-5,7-10,12-13,15-17H2;2*(H,6,7).

What are the key properties of 1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?

1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.54 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).