2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C27H26F3N5O2 — CID 70273902

About 2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 70273902) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 70273902
• Molecular Formula: C27H26F3N5O2
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.20
• IUPAC Name: 2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: C=C1C(c2ccc(-n3cnc(C)c3)cc2)=NC2(CCCOC2)N1CC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H26F3N5O2/c1-18-14-34(17-31-18)23-9-7-20(8-10-23)25-19(2)35(26(33-25)11-4-12-37-16-26)15-24(36)32-22-6-3-5-21(13-22)27(28,29)30/h3,5-10,13-14,17H,2,4,11-12,15-16H2,1H3,(H,32,36)
• InChIKey: FNXGYMOAWABMRU-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 71.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 70273902) is 2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is C=C1C(c2ccc(-n3cnc(C)c3)cc2)=NC2(CCCOC2)N1CC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is FNXGYMOAWABMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-18-14-34(17-31-18)23-9-7-20(8-10-23)25-19(2)35(26(33-25)11-4-12-37-16-26)15-24(36)32-22-6-3-5-21(13-22)27(28,29)30/h3,5-10,13-14,17H,2,4,11-12,15-16H2,1H3,(H,32,36).

What are the key properties of 2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 509.53 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 70273902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).