1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine

C21H27FN6 — CID 72883318

IUPAC1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
SMILESCc1nccn1Cc1nnc(C2CCN(CCc3cccc(F)c3)CC2)n1C
InChIInChI=1S/C21H27FN6/c1-16-23-9-13-28(16)15-20-24-25-21(26(20)2)18-7-11-27(12-8-18)10-6-17-4-3-5-19(22)14-17/h3-5,9,13-14,18H,6-8,10-12,15H2,1-2H3
InChIKeyWYIVFEHLDMZXJL-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.93
Rot. Bonds6

About 1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine

1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine (PubChem CID 72883318) has the molecular formula C21H27FN6 and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
PubChem CID72883318
Molecular FormulaC21H27FN6
Molecular Weight382.49 g/mol
Exact Mass382.23
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
SMILESCc1nccn1Cc1nnc(C2CCN(CCc3cccc(F)c3)CC2)n1C
InChIInChI=1S/C21H27FN6/c1-16-23-9-13-28(16)15-20-24-25-21(26(20)2)18-7-11-27(12-8-18)10-6-17-4-3-5-19(22)14-17/h3-5,9,13-14,18H,6-8,10-12,15H2,1-2H3
InChIKeyWYIVFEHLDMZXJL-UHFFFAOYSA-N
XLogP2.93
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
CID 72882535
4-[[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72934485
3-[[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72888558
3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
CID 72924066
2-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
CID 72899691
2-methyl-6-[[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72907219
1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
CID 72883081
4,6-dimethyl-2-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 72882667
4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[3-(tetrazol-1-yl)propyl]piperidine
CID 72927454
2-methyl-4-[[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole
CID 72924212
3-[[(3S)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97205422
4-[[(3R)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97210700

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine (CID 72883318) is 1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine is Cc1nccn1Cc1nnc(C2CCN(CCc3cccc(F)c3)CC2)n1C.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine?
The InChIKey is WYIVFEHLDMZXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6/c1-16-23-9-13-28(16)15-20-24-25-21(26(20)2)18-7-11-27(12-8-18)10-6-17-4-3-5-19(22)14-17/h3-5,9,13-14,18H,6-8,10-12,15H2,1-2H3.
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine?
1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine has a molecular weight of 382.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 72883318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).