5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

C22H26FN5O3 — CID 11704602

IUPAC5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOCc1nnc(N2CCC(Oc3cccc(F)c3C)CC2)n1-c1ccc(OC)nc1
InChIInChI=1S/C22H26FN5O3/c1-15-18(23)5-4-6-19(15)31-17-9-11-27(12-10-17)22-26-25-20(14-29-2)28(22)16-7-8-21(30-3)24-13-16/h4-8,13,17H,9-12,14H2,1-3H3
InChIKeyQBBHOUPOXZWZMP-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.31
Rot. Bonds7

About 5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 11704602) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID11704602
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOCc1nnc(N2CCC(Oc3cccc(F)c3C)CC2)n1-c1ccc(OC)nc1
InChIInChI=1S/C22H26FN5O3/c1-15-18(23)5-4-6-19(15)31-17-9-11-27(12-10-17)22-26-25-20(14-29-2)28(22)16-7-8-21(30-3)24-13-16/h4-8,13,17H,9-12,14H2,1-3H3
InChIKeyQBBHOUPOXZWZMP-UHFFFAOYSA-N
XLogP3.31
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Cligosiban
CID 11683187
3-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine
CID 44341278
3-[(1r)-1-(5-Fluoro-2-Methoxyphenyl)ethoxy]-5-(1-Methyl-1h-1,2,3-Triazol-5-Yl)pyridin-2-Amine
CID 67467779
(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
CID 135192983
5-(3-(4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl)-5-methyl-4H-1,2,4-triazol-4-yl)-2-methoxypyridine
CID 46225048
[7-(2-Methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-morpholin-4-yl-phenyl)-amine
CID 57392473
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(2-methoxy-3-pyridinyl)pyrazin-2-amine
CID 89713230
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
US9765058, Example 2-2-10
CID 86580572
3-(5-methyl-4-(4-(3-(piperidin-1-yl)propoxy)phenyl)-4H-1,2,4-triazol-3-yl)pyridine
CID 71712245
2-(4-fluoro-2-methylphenyl)-5-(4-(6-methoxypyridin-3-yl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrazine
CID 11257380
4-[2-[3-[3-[(4-Fluorophenyl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenoxy]ethyl]morpholine
CID 11259074

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 11704602) is 5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is COCc1nnc(N2CCC(Oc3cccc(F)c3C)CC2)n1-c1ccc(OC)nc1.
What is the InChIKey of 5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is QBBHOUPOXZWZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-15-18(23)5-4-6-19(15)31-17-9-11-27(12-10-17)22-26-25-20(14-29-2)28(22)16-7-8-21(30-3)24-13-16/h4-8,13,17H,9-12,14H2,1-3H3.
What are the key properties of 5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 427.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 11704602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).