8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid

C30H32F6N2O7S — CID 11342881

About 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid

8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid (PubChem CID 11342881) has the molecular formula C30H32F6N2O7S and a molecular weight of 678.65 g/mol. Its IUPAC name is 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid
• PubChem CID: 11342881
• Molecular Formula: C30H32F6N2O7S
• Molecular Weight: 678.65 g/mol
• Exact Mass: 678.18
• IUPAC Name: 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid
• SMILES: CSCN1CC2(CCN(CCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C26H28F6N2O3S.C4H4O4/c1-38-17-34-16-24(37-23(34)35)8-10-33(11-9-24)12-13-36-22(18-4-2-6-20(14-18)25(27,28)29)19-5-3-7-21(15-19)26(30,31)32;5-3(6)1-2-4(7)8/h2-7,14-15,22H,8-13,16-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: ZPAUDWWWZDDUNV-WLHGVMLRSA-N
• XLogP: 6.15
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid?

The IUPAC name of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid (CID 11342881) is 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid.

What is the SMILES notation for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid?

The canonical SMILES for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid is CSCN1CC2(CCN(CCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O.O=C(O)/C=C/C(=O)O.

What is the InChIKey of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid?

The InChIKey is ZPAUDWWWZDDUNV-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H28F6N2O3S.C4H4O4/c1-38-17-34-16-24(37-23(34)35)8-10-33(11-9-24)12-13-36-22(18-4-2-6-20(14-18)25(27,28)29)19-5-3-7-21(15-19)26(30,31)32;5-3(6)1-2-4(7)8/h2-7,14-15,22H,8-13,16-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid?

8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid has a molecular weight of 678.65 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 11342881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).