1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid

C26H34F3N3O4 — CID 166269344

IUPAC1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccc1)CC(O)CN1CCC2(CC1)CC(N)c1ccccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N3O2.C2HF3O2/c1-26(16-19-7-3-2-4-8-19)17-20(28)18-27-13-11-24(12-14-27)15-22(25)21-9-5-6-10-23(21)29-24;3-2(4,5)1(6)7/h2-10,20,22,28H,11-18,25H2,1H3;(H,6,7)
InChIKeyCPWHCVYIYIOXEM-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.43
Rot. Bonds6

About 1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid

1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 166269344) has the molecular formula C26H34F3N3O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID166269344
Molecular FormulaC26H34F3N3O4
Molecular Weight509.57 g/mol
Exact Mass509.25
IUPAC Name1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccc1)CC(O)CN1CCC2(CC1)CC(N)c1ccccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N3O2.C2HF3O2/c1-26(16-19-7-3-2-4-8-19)17-20(28)18-27-13-11-24(12-14-27)15-22(25)21-9-5-6-10-23(21)29-24;3-2(4,5)1(6)7/h2-10,20,22,28H,11-18,25H2,1H3;(H,6,7)
InChIKeyCPWHCVYIYIOXEM-UHFFFAOYSA-N
XLogP3.43
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid (CID 166269344) is 1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid is CN(Cc1ccccc1)CC(O)CN1CCC2(CC1)CC(N)c1ccccc1O2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is CPWHCVYIYIOXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2.C2HF3O2/c1-26(16-19-7-3-2-4-8-19)17-20(28)18-27-13-11-24(12-14-27)15-22(25)21-9-5-6-10-23(21)29-24;3-2(4,5)1(6)7/h2-10,20,22,28H,11-18,25H2,1H3;(H,6,7).
What are the key properties of 1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid?
1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 509.57 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-[benzyl(methyl)amino]propan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166269344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).