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

C21H18Cl2F3N3O3 — CID 91587300

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

[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate (PubChem CID 91587300) has the molecular formula C21H18Cl2F3N3O3 and a molecular weight of 488.29 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 91587300
• Molecular Formula: C21H18Cl2F3N3O3
• Molecular Weight: 488.29 g/mol
• Exact Mass: 487.07
• IUPAC Name: [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
• SMILES: O=C(Nc1ccc(Cl)cc1C(F)(F)F)ON1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
• InChI: InChI=1S/C21H18Cl2F3N3O3/c22-14-3-1-13(2-4-14)18-12-20(32-28-18)7-9-29(10-8-20)31-19(30)27-17-6-5-15(23)11-16(17)21(24,25)26/h1-6,11-12,28H,7-10H2,(H,27,30)
• InChIKey: IEXPXBLTBNGLRF-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.29
LogP ≤ 5	5.89
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-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate (CID 91587300) is [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-2-(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-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate is O=C(Nc1ccc(Cl)cc1C(F)(F)F)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-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?

The InChIKey is IEXPXBLTBNGLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O3/c22-14-3-1-13(2-4-14)18-12-20(32-28-18)7-9-29(10-8-20)31-19(30)27-17-6-5-15(23)11-16(17)21(24,25)26/h1-6,11-12,28H,7-10H2,(H,27,30).

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

[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 488.29 g/mol, XLogP of 5.89, 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-[4-chloro-2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 91587300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).