N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid

C27H27F4N5O4 — CID 46939675

About N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46939675) has the molecular formula C27H27F4N5O4 and a molecular weight of 561.54 g/mol. Its IUPAC name is N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46939675
• Molecular Formula: C27H27F4N5O4
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.20
• IUPAC Name: N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26FN5O2.C2HF3O2/c26-20-5-3-6-21(15-20)31-17-29-24(33)25(31)8-11-30(12-9-25)13-10-27-23(32)19-14-18-4-1-2-7-22(18)28-16-19;3-2(4,5)1(6)7/h1-7,14-16H,8-13,17H2,(H,27,32)(H,29,33);(H,6,7)
• InChIKey: ZUQVIRKEUYCUQN-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 46939675) is N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZUQVIRKEUYCUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2.C2HF3O2/c26-20-5-3-6-21(15-20)31-17-29-24(33)25(31)8-11-30(12-9-25)13-10-27-23(32)19-14-18-4-1-2-7-22(18)28-16-19;3-2(4,5)1(6)7/h1-7,14-16H,8-13,17H2,(H,27,32)(H,29,33);(H,6,7).

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

N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 561.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46939675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).