4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid

C25H27F6N5O5 — CID 53470030

About 4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid

4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 53470030) has the molecular formula C25H27F6N5O5 and a molecular weight of 591.51 g/mol. Its IUPAC name is 4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 53470030
• Molecular Formula: C25H27F6N5O5
• Molecular Weight: 591.51 g/mol
• Exact Mass: 591.19
• IUPAC Name: 4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid
• SMILES: Nc1ccc(C(=O)NCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1OC(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26F3N5O3.C2HF3O2/c24-23(25,26)34-19-14-16(6-7-18(19)27)20(32)28-10-13-30-11-8-22(9-12-30)21(33)29-15-31(22)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-7,14H,8-13,15,27H2,(H,28,32)(H,29,33);(H,6,7)
• InChIKey: DCHUKACYZREXKG-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 137.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.51
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid (CID 53470030) is 4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid is Nc1ccc(C(=O)NCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1OC(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is DCHUKACYZREXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3.C2HF3O2/c24-23(25,26)34-19-14-16(6-7-18(19)27)20(32)28-10-13-30-11-8-22(9-12-30)21(33)29-15-31(22)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-7,14H,8-13,15,27H2,(H,28,32)(H,29,33);(H,6,7).

What are the key properties of 4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid?

4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 591.51 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53470030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).