5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole

C19H21FN4O — CID 167900996

IUPAC5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole
SMILESCOc1cc(F)cc(C2CCCN(Cc3ccc4n[nH]nc4c3)C2)c1
InChIInChI=1S/C19H21FN4O/c1-25-17-9-15(8-16(20)10-17)14-3-2-6-24(12-14)11-13-4-5-18-19(7-13)22-23-21-18/h4-5,7-10,14H,2-3,6,11-12H2,1H3,(H,21,22,23)
InChIKeyKNQUFVIVNLRNLH-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.49
Rot. Bonds4

About 5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole

5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole (PubChem CID 167900996) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole.

Molecular Properties

Compound Name5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole
PubChem CID167900996
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole
SMILESCOc1cc(F)cc(C2CCCN(Cc3ccc4n[nH]nc4c3)C2)c1
InChIInChI=1S/C19H21FN4O/c1-25-17-9-15(8-16(20)10-17)14-3-2-6-24(12-14)11-13-4-5-18-19(7-13)22-23-21-18/h4-5,7-10,14H,2-3,6,11-12H2,1H3,(H,21,22,23)
InChIKeyKNQUFVIVNLRNLH-UHFFFAOYSA-N
XLogP3.49
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole?
The IUPAC name of 5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole (CID 167900996) is 5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole.
What is the SMILES notation for 5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole?
The canonical SMILES for 5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole is COc1cc(F)cc(C2CCCN(Cc3ccc4n[nH]nc4c3)C2)c1.
What is the InChIKey of 5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole?
The InChIKey is KNQUFVIVNLRNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O/c1-25-17-9-15(8-16(20)10-17)14-3-2-6-24(12-14)11-13-4-5-18-19(7-13)22-23-21-18/h4-5,7-10,14H,2-3,6,11-12H2,1H3,(H,21,22,23).
What are the key properties of 5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole?
5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole has a molecular weight of 340.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-fluoro-5-methoxyphenyl)piperidin-1-yl]methyl]-2H-benzotriazole is sourced from PubChem (CID 167900996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).