1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid

C22H24F2N4O4 — CID 25072537

IUPAC1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
SMILESCCOc1cc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)ccc1OC(F)F
InChIInChI=1S/C22H24F2N4O4/c1-2-31-20-11-14(3-6-19(20)32-22(23)24)13-27-9-7-16(8-10-27)28-18-5-4-15(21(29)30)12-17(18)25-26-28/h3-6,11-12,16,22H,2,7-10,13H2,1H3,(H,29,30)
InChIKeyZRUYHOLLXSZHOC-UHFFFAOYSA-N
MW446.45 g/mol
LogP3.97
Rot. Bonds8

About 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid

1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid (PubChem CID 25072537) has the molecular formula C22H24F2N4O4 and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
PubChem CID25072537
Molecular FormulaC22H24F2N4O4
Molecular Weight446.45 g/mol
Exact Mass446.18
IUPAC Name1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
SMILESCCOc1cc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)ccc1OC(F)F
InChIInChI=1S/C22H24F2N4O4/c1-2-31-20-11-14(3-6-19(20)32-22(23)24)13-27-9-7-16(8-10-27)28-18-5-4-15(21(29)30)12-17(18)25-26-28/h3-6,11-12,16,22H,2,7-10,13H2,1H3,(H,29,30)
InChIKeyZRUYHOLLXSZHOC-UHFFFAOYSA-N
XLogP3.97
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The IUPAC name of 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid (CID 25072537) is 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid is CCOc1cc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)ccc1OC(F)F.
What is the InChIKey of 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The InChIKey is ZRUYHOLLXSZHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4/c1-2-31-20-11-14(3-6-19(20)32-22(23)24)13-27-9-7-16(8-10-27)28-18-5-4-15(21(29)30)12-17(18)25-26-28/h3-6,11-12,16,22H,2,7-10,13H2,1H3,(H,29,30).
What are the key properties of 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid has a molecular weight of 446.45 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 25072537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).