3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine

C21H29FN4O2 — CID 167901690

IUPAC3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
SMILESCOc1cc(F)ccc1-n1nc(C2CCOCC2)nc1CC1CCCN(C)C1
InChIInChI=1S/C21H29FN4O2/c1-25-9-3-4-15(14-25)12-20-23-21(16-7-10-28-11-8-16)24-26(20)18-6-5-17(22)13-19(18)27-2/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3
InChIKeyWAQCQDXYSOCQNJ-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.19
Rot. Bonds5

About 3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine

3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine (PubChem CID 167901690) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine.

Molecular Properties

Compound Name3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
PubChem CID167901690
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
SMILESCOc1cc(F)ccc1-n1nc(C2CCOCC2)nc1CC1CCCN(C)C1
InChIInChI=1S/C21H29FN4O2/c1-25-9-3-4-15(14-25)12-20-23-21(16-7-10-28-11-8-16)24-26(20)18-6-5-17(22)13-19(18)27-2/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3
InChIKeyWAQCQDXYSOCQNJ-UHFFFAOYSA-N
XLogP3.19
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The IUPAC name of 3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine (CID 167901690) is 3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine.
What is the SMILES notation for 3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The canonical SMILES for 3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine is COc1cc(F)ccc1-n1nc(C2CCOCC2)nc1CC1CCCN(C)C1.
What is the InChIKey of 3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The InChIKey is WAQCQDXYSOCQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-25-9-3-4-15(14-25)12-20-23-21(16-7-10-28-11-8-16)24-26(20)18-6-5-17(22)13-19(18)27-2/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3.
What are the key properties of 3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine has a molecular weight of 388.49 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluoro-2-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine is sourced from PubChem (CID 167901690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).