4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine

C21H22BrFN4 — CID 155553381

IUPAC4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine
SMILESFc1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1
InChIInChI=1S/C21H22BrFN4/c22-18-5-1-16(2-6-18)13-20-15-27(25-24-20)21-9-11-26(12-10-21)14-17-3-7-19(23)8-4-17/h1-8,15,21H,9-14H2
InChIKeyJWSOZDLNDCOUIX-UHFFFAOYSA-N
MW429.34 g/mol
LogP4.61
Rot. Bonds5

About 4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine

4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine (PubChem CID 155553381) has the molecular formula C21H22BrFN4 and a molecular weight of 429.34 g/mol. Its IUPAC name is 4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine
PubChem CID155553381
Molecular FormulaC21H22BrFN4
Molecular Weight429.34 g/mol
Exact Mass428.10
IUPAC Name4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine
SMILESFc1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1
InChIInChI=1S/C21H22BrFN4/c22-18-5-1-16(2-6-18)13-20-15-27(25-24-20)21-9-11-26(12-10-21)14-17-3-7-19(23)8-4-17/h1-8,15,21H,9-14H2
InChIKeyJWSOZDLNDCOUIX-UHFFFAOYSA-N
XLogP4.61
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine?
The IUPAC name of 4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine (CID 155553381) is 4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine.
What is the SMILES notation for 4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine?
The canonical SMILES for 4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine is Fc1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1.
What is the InChIKey of 4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine?
The InChIKey is JWSOZDLNDCOUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4/c22-18-5-1-16(2-6-18)13-20-15-27(25-24-20)21-9-11-26(12-10-21)14-17-3-7-19(23)8-4-17/h1-8,15,21H,9-14H2.
What are the key properties of 4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine?
4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine has a molecular weight of 429.34 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-bromophenyl)methyl]triazol-1-yl]-1-[(4-fluorophenyl)methyl]piperidine is sourced from PubChem (CID 155553381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).