carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C31H31F3N2O5 — CID 159772779

About carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 159772779) has the molecular formula C31H31F3N2O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 159772779
• Molecular Formula: C31H31F3N2O5
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.22
• IUPAC Name: carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CCOc1cc(CN2CCC3(CC2)CN(c2cccc(C)c2)C(=O)O3)c(-c2ccc(F)c(F)c2F)cc1C.O=C=O
• InChI: InChI=1S/C30H31F3N2O3.CO2/c1-4-37-26-16-21(24(15-20(26)3)23-8-9-25(31)28(33)27(23)32)17-34-12-10-30(11-13-34)18-35(29(36)38-30)22-7-5-6-19(2)14-22;2-1-3/h5-9,14-16H,4,10-13,17-18H2,1-3H3
• InChIKey: NGIJFSXTYQTUEG-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 159772779) is carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCOc1cc(CN2CCC3(CC2)CN(c2cccc(C)c2)C(=O)O3)c(-c2ccc(F)c(F)c2F)cc1C.O=C=O.

What is the InChIKey of carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is NGIJFSXTYQTUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O3.CO2/c1-4-37-26-16-21(24(15-20(26)3)23-8-9-25(31)28(33)27(23)32)17-34-12-10-30(11-13-34)18-35(29(36)38-30)22-7-5-6-19(2)14-22;2-1-3/h5-9,14-16H,4,10-13,17-18H2,1-3H3;.

What are the key properties of carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 568.59 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 159772779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).