4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid

C34H36F4N2O7 — CID 138377584

About 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid

4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 138377584) has the molecular formula C34H36F4N2O7 and a molecular weight of 660.66 g/mol. Its IUPAC name is 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 138377584
• Molecular Formula: C34H36F4N2O7
• Molecular Weight: 660.66 g/mol
• Exact Mass: 660.25
• IUPAC Name: 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(OCC)c1-c1ccc(F)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H35FN2O5.C2HF3O2/c1-3-39-27-17-22(18-28(40-4-2)30(27)23-5-9-25(33)10-6-23)20-34-15-13-32(14-16-34)19-29(36)35(21-32)26-11-7-24(8-12-26)31(37)38;3-2(4,5)1(6)7/h5-12,17-18H,3-4,13-16,19-21H2,1-2H3,(H,37,38);(H,6,7)
• InChIKey: VFUWYNPQDXMVOJ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.66
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 138377584) is 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid is CCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(OCC)c1-c1ccc(F)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VFUWYNPQDXMVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN2O5.C2HF3O2/c1-3-39-27-17-22(18-28(40-4-2)30(27)23-5-9-25(33)10-6-23)20-34-15-13-32(14-16-34)19-29(36)35(21-32)26-11-7-24(8-12-26)31(37)38;3-2(4,5)1(6)7/h5-12,17-18H,3-4,13-16,19-21H2,1-2H3,(H,37,38);(H,6,7).

What are the key properties of 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid?

4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 660.66 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138377584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).