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

C29H34F4N2O5 — CID 123677406

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

methyl 2-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropanoate (PubChem CID 123677406) has the molecular formula C29H34F4N2O5 and a molecular weight of 566.59 g/mol. Its IUPAC name is methyl 2-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropanoate.

Molecular Properties

• Compound Name: methyl 2-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropanoate
• PubChem CID: 123677406
• Molecular Formula: C29H34F4N2O5
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.24
• IUPAC Name: methyl 2-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropanoate
• SMILES: CCOc1cc(CN2CCC3(CC2)CC(=O)N(C(C(=O)OC)C(F)(F)F)C3)cc(OCC)c1-c1ccc(F)cc1
• InChI: InChI=1S/C29H34F4N2O5/c1-4-39-22-14-19(15-23(40-5-2)25(22)20-6-8-21(30)9-7-20)17-34-12-10-28(11-13-34)16-24(36)35(18-28)26(27(37)38-3)29(31,32)33/h6-9,14-15,26H,4-5,10-13,16-18H2,1-3H3
• InChIKey: DBOAFSGKIVPGLG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropanoate (CID 123677406) is methyl 2-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropanoate.

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

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

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

The InChIKey is DBOAFSGKIVPGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N2O5/c1-4-39-22-14-19(15-23(40-5-2)25(22)20-6-8-21(30)9-7-20)17-34-12-10-28(11-13-34)16-24(36)35(18-28)26(27(37)38-3)29(31,32)33/h6-9,14-15,26H,4-5,10-13,16-18H2,1-3H3.

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

methyl 2-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropanoate has a molecular weight of 566.59 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 123677406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).