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

C27H31F3N4O4 — CID 4258349

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

N-(3-methoxypropyl)-2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 4258349) has the molecular formula C27H31F3N4O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 4258349
• Molecular Formula: C27H31F3N4O4
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.23
• IUPAC Name: N-(3-methoxypropyl)-2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: COCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O
• InChI: InChI=1S/C27H31F3N4O4/c1-38-16-6-13-31-23(35)18-33-19-34(22-9-3-2-4-10-22)26(25(33)37)11-14-32(15-12-26)24(36)20-7-5-8-21(17-20)27(28,29)30/h2-5,7-10,17H,6,11-16,18-19H2,1H3,(H,31,35)
• InChIKey: QADOKDCEOOEXDN-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(3-methoxypropyl)-2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 4258349) is N-(3-methoxypropyl)-2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

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

The canonical SMILES for N-(3-methoxypropyl)-2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is COCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O.

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

The InChIKey is QADOKDCEOOEXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O4/c1-38-16-6-13-31-23(35)18-33-19-34(22-9-3-2-4-10-22)26(25(33)37)11-14-32(15-12-26)24(36)20-7-5-8-21(17-20)27(28,29)30/h2-5,7-10,17H,6,11-16,18-19H2,1H3,(H,31,35).

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

N-(3-methoxypropyl)-2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 532.56 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 4258349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).