1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid

C23H27FN4O4 — CID 25072532

IUPAC1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
SMILESCCOc1cc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)cc(OCC)c1F
InChIInChI=1S/C23H27FN4O4/c1-3-31-20-11-15(12-21(22(20)24)32-4-2)14-27-9-7-17(8-10-27)28-19-6-5-16(23(29)30)13-18(19)25-26-28/h5-6,11-13,17H,3-4,7-10,14H2,1-2H3,(H,29,30)
InChIKeyLZSFDQDGDZRHSV-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.90
Rot. Bonds8

About 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid

1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid (PubChem CID 25072532) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
PubChem CID25072532
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
SMILESCCOc1cc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)cc(OCC)c1F
InChIInChI=1S/C23H27FN4O4/c1-3-31-20-11-15(12-21(22(20)24)32-4-2)14-27-9-7-17(8-10-27)28-19-6-5-16(23(29)30)13-18(19)25-26-28/h5-6,11-13,17H,3-4,7-10,14H2,1-2H3,(H,29,30)
InChIKeyLZSFDQDGDZRHSV-UHFFFAOYSA-N
XLogP3.90
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-benzo[d][1,2,3]triazole-5-carboxylic acid
CID 44591641
1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-benzo[d][1,2,3]triazole-6-carboxylic acid
CID 44591642
1-[(3-Methoxyphenyl)methyl]-1H-benzotriazole-5-carboxylic acid
CID 9971057
1-[(4-Methoxyphenyl)methyl]benzotriazole-5-carboxylic acid
CID 10334012
(3,5-Dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
CID 1469599
1-(3-Methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone
CID 1469702
1-[1-[(3,5-Diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
CID 25071586
1-[1-[[4-(Difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 25072537
1-[1-[(3-Ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 25072845
1-(4-{[4-(trifluoromethoxy)benzyl]oxy}phenyl)-1H-benzotriazole-5-carboxylic acid
CID 58985895
[1-[1-[(3,5-Diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
CID 68524613
(2,3,4,5,6-Pentafluorophenyl) 1-ethylbenzotriazole-5-carboxylate
CID 141308086

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The IUPAC name of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid (CID 25072532) is 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid is CCOc1cc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)cc(OCC)c1F.
What is the InChIKey of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The InChIKey is LZSFDQDGDZRHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-3-31-20-11-15(12-21(22(20)24)32-4-2)14-27-9-7-17(8-10-27)28-19-6-5-16(23(29)30)13-18(19)25-26-28/h5-6,11-13,17H,3-4,7-10,14H2,1-2H3,(H,29,30).
What are the key properties of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid has a molecular weight of 442.49 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 25072532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).