1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid

C22H21F4N3O4 — CID 118744840

IUPAC1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(CC1)CN(C(=O)c1cccnc1)c1ccc(F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20FN3O2.C2HF3O2/c1-14(25)23-9-6-20(7-10-23)13-24(18-5-4-16(21)11-17(18)20)19(26)15-3-2-8-22-12-15;3-2(4,5)1(6)7/h2-5,8,11-12H,6-7,9-10,13H2,1H3;(H,6,7)
InChIKeyGIHGVBBYRWJXRD-UHFFFAOYSA-N
MW467.42 g/mol
LogP3.39
Rot. Bonds1

About 1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid

1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118744840) has the molecular formula C22H21F4N3O4 and a molecular weight of 467.42 g/mol. Its IUPAC name is 1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118744840
Molecular FormulaC22H21F4N3O4
Molecular Weight467.42 g/mol
Exact Mass467.15
IUPAC Name1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(CC1)CN(C(=O)c1cccnc1)c1ccc(F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20FN3O2.C2HF3O2/c1-14(25)23-9-6-20(7-10-23)13-24(18-5-4-16(21)11-17(18)20)19(26)15-3-2-8-22-12-15;3-2(4,5)1(6)7/h2-5,8,11-12H,6-7,9-10,13H2,1H3;(H,6,7)
InChIKeyGIHGVBBYRWJXRD-UHFFFAOYSA-N
XLogP3.39
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118744840) is 1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCC2(CC1)CN(C(=O)c1cccnc1)c1ccc(F)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GIHGVBBYRWJXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2.C2HF3O2/c1-14(25)23-9-6-20(7-10-23)13-24(18-5-4-16(21)11-17(18)20)19(26)15-3-2-8-22-12-15;3-2(4,5)1(6)7/h2-5,8,11-12H,6-7,9-10,13H2,1H3;(H,6,7).
What are the key properties of 1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 467.42 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-1-(pyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).