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

C21H19ClF3N3O3 — CID 91289968

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

[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 91289968) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 91289968
• Molecular Formula: C21H19ClF3N3O3
• Molecular Weight: 453.85 g/mol
• Exact Mass: 453.11
• IUPAC Name: [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)ON1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
• InChI: InChI=1S/C21H19ClF3N3O3/c22-16-6-4-14(5-7-16)18-13-20(31-27-18)8-10-28(11-9-20)30-19(29)26-17-3-1-2-15(12-17)21(23,24)25/h1-7,12-13,27H,8-11H2,(H,26,29)
• InChIKey: UOGYWENSJRGRLF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.85
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 91289968) is [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cccc(C(F)(F)F)c1)ON1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1.

What is the InChIKey of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

The InChIKey is UOGYWENSJRGRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c22-16-6-4-14(5-7-16)18-13-20(31-27-18)8-10-28(11-9-20)30-19(29)26-17-3-1-2-15(12-17)21(23,24)25/h1-7,12-13,27H,8-11H2,(H,26,29).

What are the key properties of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 453.85 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 91289968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).