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

C24H24F6N2O3 — CID 11225833

IUPAC8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCN(CCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C24H24F6N2O3/c25-23(26,27)18-5-1-3-16(13-18)20(17-4-2-6-19(14-17)24(28,29)30)34-12-11-32-9-7-22(8-10-32)15-31-21(33)35-22/h1-6,13-14,20H,7-12,15H2,(H,31,33)
InChIKeyCDXHCCBOSXGFSR-UHFFFAOYSA-N
MW502.46 g/mol
LogP5.40
Rot. Bonds6

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

8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 11225833) has the molecular formula C24H24F6N2O3 and a molecular weight of 502.46 g/mol. Its IUPAC name is 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID11225833
Molecular FormulaC24H24F6N2O3
Molecular Weight502.46 g/mol
Exact Mass502.17
IUPAC Name8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCN(CCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C24H24F6N2O3/c25-23(26,27)18-5-1-3-16(13-18)20(17-4-2-6-19(14-17)24(28,29)30)34-12-11-32-9-7-22(8-10-32)15-31-21(33)35-22/h1-6,13-14,20H,7-12,15H2,(H,31,33)
InChIKeyCDXHCCBOSXGFSR-UHFFFAOYSA-N
XLogP5.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 11225833) is 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1NCC2(CCN(CCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)O1.
What is the InChIKey of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is CDXHCCBOSXGFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N2O3/c25-23(26,27)18-5-1-3-16(13-18)20(17-4-2-6-19(14-17)24(28,29)30)34-12-11-32-9-7-22(8-10-32)15-31-21(33)35-22/h1-6,13-14,20H,7-12,15H2,(H,31,33).
What are the key properties of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 502.46 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 11225833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).