[1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate

C22H24F2N4O5 — CID 68525274

IUPAC[1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
SMILESCCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)ccc1OC(F)F
InChIInChI=1S/C22H24F2N4O5/c1-2-31-20-11-14(3-6-19(20)33-21(23)24)13-27-9-7-15(8-10-27)28-18-5-4-16(32-22(29)30)12-17(18)25-26-28/h3-6,11-12,15,21H,2,7-10,13H2,1H3,(H,29,30)
InChIKeyQSJSCCZQDJIRRK-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.33
Rot. Bonds8

About [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate

[1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate (PubChem CID 68525274) has the molecular formula C22H24F2N4O5 and a molecular weight of 462.45 g/mol. Its IUPAC name is [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
PubChem CID68525274
Molecular FormulaC22H24F2N4O5
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Name[1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
SMILESCCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)ccc1OC(F)F
InChIInChI=1S/C22H24F2N4O5/c1-2-31-20-11-14(3-6-19(20)33-21(23)24)13-27-9-7-15(8-10-27)28-18-5-4-16(32-22(29)30)12-17(18)25-26-28/h3-6,11-12,15,21H,2,7-10,13H2,1H3,(H,29,30)
InChIKeyQSJSCCZQDJIRRK-UHFFFAOYSA-N
XLogP4.33
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[4-(5-trifluoromethyl-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 653925
1-[(3,4-Dimethoxyphenyl)methyl]-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1,3]dioxolo[4,5-f]indazole
CID 18184106
1-[1-[[4-(Difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 25072537
[1-[1-[(3,5-Diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
CID 68524613
[1-[1-[(3-Ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
CID 68525552
[1-[1-[[4-(Difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate
CID 68525675
[1-[1-[[3-(2-Fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate
CID 87483429
[5-(2,4-Difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate
CID 89303281
1-[2-(3,4-Dimethoxyphenyl)ethyl]-5,6-dimethoxy-3-[2-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indazole
CID 174304797
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]propanamide
CID 3229051
2-(benzotriazol-1-yl)-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylacetamide
CID 45878798
5-[1-(Benzotriazol-1-yl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66891218

Frequently Asked Questions

What is the IUPAC name of [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The IUPAC name of [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate (CID 68525274) is [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate is CCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)ccc1OC(F)F.
What is the InChIKey of [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The InChIKey is QSJSCCZQDJIRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O5/c1-2-31-20-11-14(3-6-19(20)33-21(23)24)13-27-9-7-15(8-10-27)28-18-5-4-16(32-22(29)30)12-17(18)25-26-28/h3-6,11-12,15,21H,2,7-10,13H2,1H3,(H,29,30).
What are the key properties of [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
[1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate has a molecular weight of 462.45 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 68525274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).