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

C27H30F6N2O3S — CID 11433132

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

8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 11433132) has the molecular formula C27H30F6N2O3S and a molecular weight of 576.60 g/mol. Its IUPAC name is 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 11433132
• Molecular Formula: C27H30F6N2O3S
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.19
• IUPAC Name: 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CSCN1CC2(CCN(CCCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O
• InChI: InChI=1S/C27H30F6N2O3S/c1-39-18-35-17-25(38-24(35)36)9-12-34(13-10-25)11-4-14-37-23(19-5-2-7-21(15-19)26(28,29)30)20-6-3-8-22(16-20)27(31,32)33/h2-3,5-8,15-16,23H,4,9-14,17-18H2,1H3
• InChIKey: KZSYLFMDISVCEA-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 11433132) is 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(methylsulfanylmethyl)-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-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CSCN1CC2(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-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is KZSYLFMDISVCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O3S/c1-39-18-35-17-25(38-24(35)36)9-12-34(13-10-25)11-4-14-37-23(19-5-2-7-21(15-19)26(28,29)30)20-6-3-8-22(16-20)27(31,32)33/h2-3,5-8,15-16,23H,4,9-14,17-18H2,1H3.

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

8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 576.60 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 11433132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).