1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one

C24H27F3N4O2 — CID 24735821

IUPAC1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C1CN(Cc3cccc(OC(F)(F)F)c3)C1)CC2
InChIInChI=1S/C24H27F3N4O2/c25-24(26,27)33-21-8-4-5-18(13-21)14-29-15-20(16-29)30-11-9-23(10-12-30)22(32)28-17-31(23)19-6-2-1-3-7-19/h1-8,13,20H,9-12,14-17H2,(H,28,32)
InChIKeyLGVHIWRGXFISPV-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.20
Rot. Bonds5

About 1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one

1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 24735821) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID24735821
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C1CN(Cc3cccc(OC(F)(F)F)c3)C1)CC2
InChIInChI=1S/C24H27F3N4O2/c25-24(26,27)33-21-8-4-5-18(13-21)14-29-15-20(16-29)30-11-9-23(10-12-30)22(32)28-17-31(23)19-6-2-1-3-7-19/h1-8,13,20H,9-12,14-17H2,(H,28,32)
InChIKeyLGVHIWRGXFISPV-UHFFFAOYSA-N
XLogP3.20
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 24735821) is 1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(C1CN(Cc3cccc(OC(F)(F)F)c3)C1)CC2.
What is the InChIKey of 1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is LGVHIWRGXFISPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c25-24(26,27)33-21-8-4-5-18(13-21)14-29-15-20(16-29)30-11-9-23(10-12-30)22(32)28-17-31(23)19-6-2-1-3-7-19/h1-8,13,20H,9-12,14-17H2,(H,28,32).
What are the key properties of 1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one?
1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 460.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-8-[1-[[3-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 24735821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).