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

C21H23FN4O3 — CID 25072845

IUPAC1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
SMILESCCOc1cc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)ccc1F
InChIInChI=1S/C21H23FN4O3/c1-2-29-20-11-14(3-5-17(20)22)13-25-9-7-16(8-10-25)26-19-6-4-15(21(27)28)12-18(19)23-24-26/h3-6,11-12,16H,2,7-10,13H2,1H3,(H,27,28)
InChIKeyWILDTQKEEMZLRL-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.50
Rot. Bonds6

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

1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid (PubChem CID 25072845) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
PubChem CID25072845
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
SMILESCCOc1cc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)ccc1F
InChIInChI=1S/C21H23FN4O3/c1-2-29-20-11-14(3-5-17(20)22)13-25-9-7-16(8-10-25)26-19-6-4-15(21(27)28)12-18(19)23-24-26/h3-6,11-12,16H,2,7-10,13H2,1H3,(H,27,28)
InChIKeyWILDTQKEEMZLRL-UHFFFAOYSA-N
XLogP3.50
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The IUPAC name of 1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid (CID 25072845) is 1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid is CCOc1cc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)ccc1F.
What is the InChIKey of 1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The InChIKey is WILDTQKEEMZLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-2-29-20-11-14(3-5-17(20)22)13-25-9-7-16(8-10-25)26-19-6-4-15(21(27)28)12-18(19)23-24-26/h3-6,11-12,16H,2,7-10,13H2,1H3,(H,27,28).
What are the key properties of 1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid has a molecular weight of 398.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 25072845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).