2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one

C23H20F6N2O2 — CID 20774479

IUPAC2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one
SMILESCC(OCC1(c2ccccc2)CC2(C1)N=CNC2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F6N2O2/c1-14(15-7-17(22(24,25)26)9-18(8-15)23(27,28)29)33-12-20(16-5-3-2-4-6-16)10-21(11-20)19(32)30-13-31-21/h2-9,13-14H,10-12H2,1H3,(H,30,31,32)
InChIKeyKCIRGNNJJBAOTF-UHFFFAOYSA-N
MW470.41 g/mol
LogP5.43
Rot. Bonds5

About 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one

2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one (PubChem CID 20774479) has the molecular formula C23H20F6N2O2 and a molecular weight of 470.41 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one
PubChem CID20774479
Molecular FormulaC23H20F6N2O2
Molecular Weight470.41 g/mol
Exact Mass470.14
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one
SMILESCC(OCC1(c2ccccc2)CC2(C1)N=CNC2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F6N2O2/c1-14(15-7-17(22(24,25)26)9-18(8-15)23(27,28)29)33-12-20(16-5-3-2-4-6-16)10-21(11-20)19(32)30-13-31-21/h2-9,13-14H,10-12H2,1H3,(H,30,31,32)
InChIKeyKCIRGNNJJBAOTF-UHFFFAOYSA-N
XLogP5.43
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one (CID 20774479) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one is CC(OCC1(c2ccccc2)CC2(C1)N=CNC2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one?
The InChIKey is KCIRGNNJJBAOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O2/c1-14(15-7-17(22(24,25)26)9-18(8-15)23(27,28)29)33-12-20(16-5-3-2-4-6-16)10-21(11-20)19(32)30-13-31-21/h2-9,13-14H,10-12H2,1H3,(H,30,31,32).
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one?
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one has a molecular weight of 470.41 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]oct-5-en-8-one is sourced from PubChem (CID 20774479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).