1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid

C22H26F3N3O3 — CID 118744719

IUPAC1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCN(C)C1CC2(CCN(C(=O)C3(C#N)CC3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O.C2HF3O2/c1-22(2)17-13-19(16-6-4-3-5-15(16)17)9-11-23(12-10-19)18(24)20(14-21)7-8-20;3-2(4,5)1(6)7/h3-6,17H,7-13H2,1-2H3;(H,6,7)
InChIKeyVRYOGUZLPHQJLM-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.49
Rot. Bonds2

About 1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid

1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 118744719) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID118744719
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCN(C)C1CC2(CCN(C(=O)C3(C#N)CC3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O.C2HF3O2/c1-22(2)17-13-19(16-6-4-3-5-15(16)17)9-11-23(12-10-19)18(24)20(14-21)7-8-20;3-2(4,5)1(6)7/h3-6,17H,7-13H2,1-2H3;(H,6,7)
InChIKeyVRYOGUZLPHQJLM-UHFFFAOYSA-N
XLogP3.49
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid (CID 118744719) is 1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid is CN(C)C1CC2(CCN(C(=O)C3(C#N)CC3)CC2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is VRYOGUZLPHQJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.C2HF3O2/c1-22(2)17-13-19(16-6-4-3-5-15(16)17)9-11-23(12-10-19)18(24)20(14-21)7-8-20;3-2(4,5)1(6)7/h3-6,17H,7-13H2,1-2H3;(H,6,7).
What are the key properties of 1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid?
1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 437.46 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).