8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

C22H20F6N2O2 — CID 134794597

IUPAC8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESFC(F)(F)Oc1ccc(CN2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1
InChIInChI=1S/C22H20F6N2O2/c23-21(24,25)17-3-1-2-16(12-17)19-13-20(32-29-19)8-10-30(11-9-20)14-15-4-6-18(7-5-15)31-22(26,27)28/h1-7,12H,8-11,13-14H2
InChIKeyAMHVSJYJNZAEPO-UHFFFAOYSA-N
MW458.40 g/mol
LogP5.76
Rot. Bonds4

About 8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (PubChem CID 134794597) has the molecular formula C22H20F6N2O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
PubChem CID134794597
Molecular FormulaC22H20F6N2O2
Molecular Weight458.40 g/mol
Exact Mass458.14
IUPAC Name8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESFC(F)(F)Oc1ccc(CN2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1
InChIInChI=1S/C22H20F6N2O2/c23-21(24,25)17-3-1-2-16(12-17)19-13-20(32-29-19)8-10-30(11-9-20)14-15-4-6-18(7-5-15)31-22(26,27)28/h1-7,12H,8-11,13-14H2
InChIKeyAMHVSJYJNZAEPO-UHFFFAOYSA-N
XLogP5.76
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (CID 134794597) is 8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is FC(F)(F)Oc1ccc(CN2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1.
What is the InChIKey of 8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The InChIKey is AMHVSJYJNZAEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O2/c23-21(24,25)17-3-1-2-16(12-17)19-13-20(32-29-19)8-10-30(11-9-20)14-15-4-6-18(7-5-15)31-22(26,27)28/h1-7,12H,8-11,13-14H2.
What are the key properties of 8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene has a molecular weight of 458.40 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 134794597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).