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

C22H19F6N3O3 — CID 87763763

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C22H19F6N3O3/c23-21(24,25)15-6-4-14(5-7-15)18-13-20(34-30-18)8-10-31(11-9-20)33-19(32)29-17-3-1-2-16(12-17)22(26,27)28/h1-7,12H,8-11,13H2,(H,29,32)
InChIKeyOCAMSTLVNPYZCJ-UHFFFAOYSA-N
MW487.40 g/mol
LogP5.85
Rot. Bonds3

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 87763763) has the molecular formula C22H19F6N3O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID87763763
Molecular FormulaC22H19F6N3O3
Molecular Weight487.40 g/mol
Exact Mass487.13
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C22H19F6N3O3/c23-21(24,25)15-6-4-14(5-7-15)18-13-20(34-30-18)8-10-31(11-9-20)33-19(32)29-17-3-1-2-16(12-17)22(26,27)28/h1-7,12H,8-11,13H2,(H,29,32)
InChIKeyOCAMSTLVNPYZCJ-UHFFFAOYSA-N
XLogP5.85
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 55.85
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-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 87763763) is [3-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cccc(C(F)(F)F)c1)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-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is OCAMSTLVNPYZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O3/c23-21(24,25)15-6-4-14(5-7-15)18-13-20(34-30-18)8-10-31(11-9-20)33-19(32)29-17-3-1-2-16(12-17)22(26,27)28/h1-7,12H,8-11,13H2,(H,29,32).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 487.40 g/mol, XLogP of 5.85, 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-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 87763763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).