1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C21H26F3N5O5 — CID 154891089

IUPAC1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cn(CC2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O3.C2HF3O2/c1-22(2)11-16-12-24(21-20-16)10-14-5-7-23(8-6-14)19(25)15-3-4-17-18(9-15)27-13-26-17;3-2(4,5)1(6)7/h3-4,9,12,14H,5-8,10-11,13H2,1-2H3;(H,6,7)
InChIKeyMPGRUBZFFHXZJD-UHFFFAOYSA-N
MW485.46 g/mol
LogP2.25
Rot. Bonds5

About 1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 154891089) has the molecular formula C21H26F3N5O5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID154891089
Molecular FormulaC21H26F3N5O5
Molecular Weight485.46 g/mol
Exact Mass485.19
IUPAC Name1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cn(CC2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O3.C2HF3O2/c1-22(2)11-16-12-24(21-20-16)10-14-5-7-23(8-6-14)19(25)15-3-4-17-18(9-15)27-13-26-17;3-2(4,5)1(6)7/h3-4,9,12,14H,5-8,10-11,13H2,1-2H3;(H,6,7)
InChIKeyMPGRUBZFFHXZJD-UHFFFAOYSA-N
XLogP2.25
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide
CID 31004466
N-(1,3-benzodioxol-5-yl)-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidine-1-carboxamide
CID 46991994
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
[4-(aminooxymethyl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 39377171
[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-quinoxalin-6-ylmethanone
CID 46997721
[1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887006
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154889364
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-ethylbutanamide
CID 110821563

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 154891089) is 1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is CN(C)Cc1cn(CC2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MPGRUBZFFHXZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.C2HF3O2/c1-22(2)11-16-12-24(21-20-16)10-14-5-7-23(8-6-14)19(25)15-3-4-17-18(9-15)27-13-26-17;3-2(4,5)1(6)7/h3-4,9,12,14H,5-8,10-11,13H2,1-2H3;(H,6,7).
What are the key properties of 1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 485.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).