4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid

C33H34F4N2O7 — CID 175913140

About 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid

4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175913140) has the molecular formula C33H34F4N2O7 and a molecular weight of 646.63 g/mol. Its IUPAC name is 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175913140
• Molecular Formula: C33H34F4N2O7
• Molecular Weight: 646.63 g/mol
• Exact Mass: 646.23
• IUPAC Name: 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C3=O)cc(OCC)c1-c1ccc(F)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H33FN2O5.C2HF3O2/c1-3-38-26-17-21(18-27(39-4-2)28(26)22-5-9-24(32)10-6-22)19-33-15-13-31(14-16-33)20-34(30(31)37)25-11-7-23(8-12-25)29(35)36;3-2(4,5)1(6)7/h5-12,17-18H,3-4,13-16,19-20H2,1-2H3,(H,35,36);(H,6,7)
• InChIKey: DSNWBXFPNAQLON-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.63
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 175913140) is 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid is CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C3=O)cc(OCC)c1-c1ccc(F)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is DSNWBXFPNAQLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O5.C2HF3O2/c1-3-38-26-17-21(18-27(39-4-2)28(26)22-5-9-24(32)10-6-22)19-33-15-13-31(14-16-33)20-34(30(31)37)25-11-7-23(8-12-25)29(35)36;3-2(4,5)1(6)7/h5-12,17-18H,3-4,13-16,19-20H2,1-2H3,(H,35,36);(H,6,7).

What are the key properties of 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid?

4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 646.63 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175913140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).