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

C21H19F3IN3O3 — CID 69278116

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-iodophenyl)carbamate
SMILESO=C(Nc1ccc(I)cc1)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C21H19F3IN3O3/c22-21(23,24)15-3-1-14(2-4-15)18-13-20(31-27-18)9-11-28(12-10-20)30-19(29)26-17-7-5-16(25)6-8-17/h1-8H,9-13H2,(H,26,29)
InChIKeyIZEJAJFOAOHIJU-UHFFFAOYSA-N
MW545.30 g/mol
LogP5.43
Rot. Bonds3

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-iodophenyl)carbamate (PubChem CID 69278116) has the molecular formula C21H19F3IN3O3 and a molecular weight of 545.30 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-iodophenyl)carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-iodophenyl)carbamate
PubChem CID69278116
Molecular FormulaC21H19F3IN3O3
Molecular Weight545.30 g/mol
Exact Mass545.04
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-iodophenyl)carbamate
SMILESO=C(Nc1ccc(I)cc1)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C21H19F3IN3O3/c22-21(23,24)15-3-1-14(2-4-15)18-13-20(31-27-18)9-11-28(12-10-20)30-19(29)26-17-7-5-16(25)6-8-17/h1-8H,9-13H2,(H,26,29)
InChIKeyIZEJAJFOAOHIJU-UHFFFAOYSA-N
XLogP5.43
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.30
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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-(4-iodophenyl)carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-iodophenyl)carbamate (CID 69278116) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-iodophenyl)carbamate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-iodophenyl)carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-iodophenyl)carbamate is O=C(Nc1ccc(I)cc1)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-(4-iodophenyl)carbamate?
The InChIKey is IZEJAJFOAOHIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3IN3O3/c22-21(23,24)15-3-1-14(2-4-15)18-13-20(31-27-18)9-11-28(12-10-20)30-19(29)26-17-7-5-16(25)6-8-17/h1-8H,9-13H2,(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-(4-iodophenyl)carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-iodophenyl)carbamate has a molecular weight of 545.30 g/mol, XLogP of 5.43, 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-(4-iodophenyl)carbamate is sourced from PubChem (CID 69278116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).