(4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)

C24H24F7N3O6 — CID 155843326

About (4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)

(4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843326) has the molecular formula C24H24F7N3O6 and a molecular weight of 583.46 g/mol. Its IUPAC name is (4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155843326
• Molecular Formula: C24H24F7N3O6
• Molecular Weight: 583.46 g/mol
• Exact Mass: 583.16
• IUPAC Name: (4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1NC[C@@H](COc2cccnc2)[C@]12CCN(Cc1cccc(F)c1)C2
• InChI: InChI=1S/C20H22FN3O2.2C2HF3O2/c21-17-4-1-3-15(9-17)12-24-8-6-20(14-24)16(10-23-19(20)25)13-26-18-5-2-7-22-11-18;2*3-2(4,5)1(6)7/h1-5,7,9,11,16H,6,8,10,12-14H2,(H,23,25);2*(H,6,7)/t16-,20+;;/m0../s1
• InChIKey: LCFMYACOGRWJKO-SQVDYUJVSA-N
• XLogP: 3.50
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.46
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155843326) is (4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1NC[C@@H](COc2cccnc2)[C@]12CCN(Cc1cccc(F)c1)C2.

What is the InChIKey of (4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LCFMYACOGRWJKO-SQVDYUJVSA-N. The full InChI is InChI=1S/C20H22FN3O2.2C2HF3O2/c21-17-4-1-3-15(9-17)12-24-8-6-20(14-24)16(10-23-19(20)25)13-26-18-5-2-7-22-11-18;2*3-2(4,5)1(6)7/h1-5,7,9,11,16H,6,8,10,12-14H2,(H,23,25);2*(H,6,7)/t16-,20+;;/m0../s1.

What are the key properties of (4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?

(4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-7-[(3-fluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).