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

C22H22F3N3O2 — CID 91307070

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

N-benzyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 91307070) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-benzyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
• PubChem CID: 91307070
• Molecular Formula: C22H22F3N3O2
• Molecular Weight: 417.43 g/mol
• Exact Mass: 417.17
• IUPAC Name: N-benzyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
• SMILES: O=C(NCc1ccccc1)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
• InChI: InChI=1S/C22H22F3N3O2/c23-22(24,25)18-8-6-17(7-9-18)19-14-21(30-27-19)10-12-28(13-11-21)20(29)26-15-16-4-2-1-3-5-16/h1-9,14,27H,10-13,15H2,(H,26,29)
• InChIKey: IGYXFDIODSWNFK-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.43
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-benzyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 91307070) is N-benzyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

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

The canonical SMILES for N-benzyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is O=C(NCc1ccccc1)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1.

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

The InChIKey is IGYXFDIODSWNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c23-22(24,25)18-8-6-17(7-9-18)19-14-21(30-27-19)10-12-28(13-11-21)20(29)26-15-16-4-2-1-3-5-16/h1-9,14,27H,10-13,15H2,(H,26,29).

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

N-benzyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 91307070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).