3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide

C21H18Cl2F3N3O2 — CID 69318732

About 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide

3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (PubChem CID 69318732) has the molecular formula C21H18Cl2F3N3O2 and a molecular weight of 472.29 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
• PubChem CID: 69318732
• Molecular Formula: C21H18Cl2F3N3O2
• Molecular Weight: 472.29 g/mol
• Exact Mass: 471.07
• IUPAC Name: 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
• SMILES: O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCC2(CC1)CC(c1ccc(Cl)cc1)=NO2
• InChI: InChI=1S/C21H18Cl2F3N3O2/c22-15-4-1-13(2-5-15)18-12-20(31-28-18)7-9-29(10-8-20)19(30)27-17-11-14(21(24,25)26)3-6-16(17)23/h1-6,11H,7-10,12H2,(H,27,30)
• InChIKey: JSBNUHFCWDIOOV-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.29
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

The IUPAC name of 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (CID 69318732) is 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

The canonical SMILES for 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCC2(CC1)CC(c1ccc(Cl)cc1)=NO2.

What is the InChIKey of 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

The InChIKey is JSBNUHFCWDIOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O2/c22-15-4-1-13(2-5-15)18-12-20(31-28-18)7-9-29(10-8-20)19(30)27-17-11-14(21(24,25)26)3-6-16(17)23/h1-6,11H,7-10,12H2,(H,27,30).

What are the key properties of 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide has a molecular weight of 472.29 g/mol, XLogP of 6.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is sourced from PubChem (CID 69318732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).