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

C25H28F3N3O3 — CID 69278797

IUPAC[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)c1ccc(C2=NOC3(CCN(OC(=O)Nc4cccc(C(F)(F)F)c4)CC3)C2)cc1
InChIInChI=1S/C25H28F3N3O3/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(34-30-21)11-13-31(14-12-24)33-22(32)29-20-6-4-5-19(15-20)25(26,27)28/h4-10,15H,11-14,16H2,1-3H3,(H,29,32)
InChIKeyXIYGCATYOSADJL-UHFFFAOYSA-N
MW475.51 g/mol
LogP6.13
Rot. Bonds3

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

[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 69278797) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID69278797
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)c1ccc(C2=NOC3(CCN(OC(=O)Nc4cccc(C(F)(F)F)c4)CC3)C2)cc1
InChIInChI=1S/C25H28F3N3O3/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(34-30-21)11-13-31(14-12-24)33-22(32)29-20-6-4-5-19(15-20)25(26,27)28/h4-10,15H,11-14,16H2,1-3H3,(H,29,32)
InChIKeyXIYGCATYOSADJL-UHFFFAOYSA-N
XLogP6.13
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 69278797) is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate is CC(C)(C)c1ccc(C2=NOC3(CCN(OC(=O)Nc4cccc(C(F)(F)F)c4)CC3)C2)cc1.
What is the InChIKey of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is XIYGCATYOSADJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(34-30-21)11-13-31(14-12-24)33-22(32)29-20-6-4-5-19(15-20)25(26,27)28/h4-10,15H,11-14,16H2,1-3H3,(H,29,32).
What are the key properties of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 475.51 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 69278797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).