8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C29H34F6N2O5 — CID 139975859

About 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 139975859) has the molecular formula C29H34F6N2O5 and a molecular weight of 604.59 g/mol. Its IUPAC name is 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 139975859
• Molecular Formula: C29H34F6N2O5
• Molecular Weight: 604.59 g/mol
• Exact Mass: 604.24
• IUPAC Name: 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: COCCOCN1CC2(CCN(CCCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O
• InChI: InChI=1S/C29H34F6N2O5/c1-39-15-16-40-20-37-19-27(42-26(37)38)9-12-36(13-10-27)11-4-14-41-25(21-5-2-7-23(17-21)28(30,31)32)22-6-3-8-24(18-22)29(33,34)35/h2-3,5-8,17-18,25H,4,9-16,19-20H2,1H3
• InChIKey: KCTUZEJYGGEXJA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 139975859) is 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is COCCOCN1CC2(CCN(CCCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O.

What is the InChIKey of 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is KCTUZEJYGGEXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6N2O5/c1-39-15-16-40-20-37-19-27(42-26(37)38)9-12-36(13-10-27)11-4-14-41-25(21-5-2-7-23(17-21)28(30,31)32)22-6-3-8-24(18-22)29(33,34)35/h2-3,5-8,17-18,25H,4,9-16,19-20H2,1H3.

What are the key properties of 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 604.59 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 139975859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).