[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate

C22H22F3N3O3 — CID 69278513

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C22H22F3N3O3/c23-22(24,25)18-8-6-17(7-9-18)19-14-21(31-27-19)10-12-28(13-11-21)30-20(29)26-15-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,26,29)
InChIKeyLDETWGCDKVCLLZ-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.51
Rot. Bonds4

About [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate (PubChem CID 69278513) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate
PubChem CID69278513
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C22H22F3N3O3/c23-22(24,25)18-8-6-17(7-9-18)19-14-21(31-27-19)10-12-28(13-11-21)30-20(29)26-15-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,26,29)
InChIKeyLDETWGCDKVCLLZ-UHFFFAOYSA-N
XLogP4.51
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate (CID 69278513) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate is O=C(NCc1ccccc1)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate?
The InChIKey is LDETWGCDKVCLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c23-22(24,25)18-8-6-17(7-9-18)19-14-21(31-27-19)10-12-28(13-11-21)30-20(29)26-15-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,26,29).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate has a molecular weight of 433.43 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate is sourced from PubChem (CID 69278513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).