2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide

C33H35F3N4O5 — CID 71463360

About 2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide

2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 71463360) has the molecular formula C33H35F3N4O5 and a molecular weight of 624.66 g/mol. Its IUPAC name is 2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
• PubChem CID: 71463360
• Molecular Formula: C33H35F3N4O5
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.26
• IUPAC Name: 2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
• SMILES: COc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccc(C(F)(F)F)cc2)CN3c2ccccc2)c(OC)c1
• InChI: InChI=1S/C33H35F3N4O5/c1-44-26-12-13-27(28(20-26)45-2)30(42)38-18-15-32(16-19-38)31(43)39(22-40(32)25-6-4-3-5-7-25)21-29(41)37-17-14-23-8-10-24(11-9-23)33(34,35)36/h3-13,20H,14-19,21-22H2,1-2H3,(H,37,41)
• InChIKey: STMMMZJBACMEHB-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?

The IUPAC name of 2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide (CID 71463360) is 2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide.

What is the SMILES notation for 2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?

The canonical SMILES for 2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide is COc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccc(C(F)(F)F)cc2)CN3c2ccccc2)c(OC)c1.

What is the InChIKey of 2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?

The InChIKey is STMMMZJBACMEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O5/c1-44-26-12-13-27(28(20-26)45-2)30(42)38-18-15-32(16-19-38)31(43)39(22-40(32)25-6-4-3-5-7-25)21-29(41)37-17-14-23-8-10-24(11-9-23)33(34,35)36/h3-13,20H,14-19,21-22H2,1-2H3,(H,37,41).

What are the key properties of 2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?

2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 624.66 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 71463360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).