1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole

C20H23FN4 — CID 650506

IUPAC1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole
SMILESCc1ccc(C)c(CN2CCC(n3nnc4cc(F)ccc43)CC2)c1
InChIInChI=1S/C20H23FN4/c1-14-3-4-15(2)16(11-14)13-24-9-7-18(8-10-24)25-20-6-5-17(21)12-19(20)22-23-25/h3-6,11-12,18H,7-10,13H2,1-2H3
InChIKeyNZZQSURXSGKBES-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.02
Rot. Bonds3

About 1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole

1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole (PubChem CID 650506) has the molecular formula C20H23FN4 and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole.

Molecular Properties

Compound Name1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole
PubChem CID650506
Molecular FormulaC20H23FN4
Molecular Weight338.43 g/mol
Exact Mass338.19
IUPAC Name1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole
SMILESCc1ccc(C)c(CN2CCC(n3nnc4cc(F)ccc43)CC2)c1
InChIInChI=1S/C20H23FN4/c1-14-3-4-15(2)16(11-14)13-24-9-7-18(8-10-24)25-20-6-5-17(21)12-19(20)22-23-25/h3-6,11-12,18H,7-10,13H2,1-2H3
InChIKeyNZZQSURXSGKBES-UHFFFAOYSA-N
XLogP4.02
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole 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 1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole?
The IUPAC name of 1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole (CID 650506) is 1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole.
What is the SMILES notation for 1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole?
The canonical SMILES for 1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole is Cc1ccc(C)c(CN2CCC(n3nnc4cc(F)ccc43)CC2)c1.
What is the InChIKey of 1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole?
The InChIKey is NZZQSURXSGKBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4/c1-14-3-4-15(2)16(11-14)13-24-9-7-18(8-10-24)25-20-6-5-17(21)12-19(20)22-23-25/h3-6,11-12,18H,7-10,13H2,1-2H3.
What are the key properties of 1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole?
1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole has a molecular weight of 338.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-fluorobenzotriazole is sourced from PubChem (CID 650506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).