1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid

C21H29F3N2O5S — CID 155857745

IUPAC1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CC1)CC(NC1CCOCC1)c1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3S.C2HF3O2/c1-25(22,23)21-10-8-19(9-11-21)14-18(16-4-2-3-5-17(16)19)20-15-6-12-24-13-7-15;3-2(4,5)1(6)7/h2-5,15,18,20H,6-14H2,1H3;(H,6,7)
InChIKeyUVFYVZAAAYJGLA-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.83
Rot. Bonds3

About 1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid

1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 155857745) has the molecular formula C21H29F3N2O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid
PubChem CID155857745
Molecular FormulaC21H29F3N2O5S
Molecular Weight478.53 g/mol
Exact Mass478.17
IUPAC Name1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CC1)CC(NC1CCOCC1)c1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3S.C2HF3O2/c1-25(22,23)21-10-8-19(9-11-21)14-18(16-4-2-3-5-17(16)19)20-15-6-12-24-13-7-15;3-2(4,5)1(6)7/h2-5,15,18,20H,6-14H2,1H3;(H,6,7)
InChIKeyUVFYVZAAAYJGLA-UHFFFAOYSA-N
XLogP2.83
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid (CID 155857745) is 1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCC2(CC1)CC(NC1CCOCC1)c1ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UVFYVZAAAYJGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S.C2HF3O2/c1-25(22,23)21-10-8-19(9-11-21)14-18(16-4-2-3-5-17(16)19)20-15-6-12-24-13-7-15;3-2(4,5)1(6)7/h2-5,15,18,20H,6-14H2,1H3;(H,6,7).
What are the key properties of 1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid?
1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 478.53 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).