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

C21H20F3N3O3 — CID 69279330

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(30-26-18)10-12-27(13-11-20)29-19(28)25-17-4-2-1-3-5-17/h1-9H,10-14H2,(H,25,28)
InChIKeyHINMQRGGFYTYPZ-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.83
Rot. Bonds3

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-phenylcarbamate (PubChem CID 69279330) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-phenylcarbamate
PubChem CID69279330
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(30-26-18)10-12-27(13-11-20)29-19(28)25-17-4-2-1-3-5-17/h1-9H,10-14H2,(H,25,28)
InChIKeyHINMQRGGFYTYPZ-UHFFFAOYSA-N
XLogP4.83
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.83
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-phenylcarbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-phenylcarbamate (CID 69279330) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-phenylcarbamate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-phenylcarbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-phenylcarbamate is O=C(Nc1ccccc1)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-phenylcarbamate?
The InChIKey is HINMQRGGFYTYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(30-26-18)10-12-27(13-11-20)29-19(28)25-17-4-2-1-3-5-17/h1-9H,10-14H2,(H,25,28).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-phenylcarbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-phenylcarbamate has a molecular weight of 419.40 g/mol, XLogP of 4.83, 3 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-phenylcarbamate is sourced from PubChem (CID 69279330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).