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

C21H23F2N5O2 — CID 46225048

IUPAC5-[3-[4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2c(C)nnc2N2CCC(Oc3cc(F)cc(F)c3C)CC2)cn1
InChIInChI=1S/C21H23F2N5O2/c1-13-18(23)10-15(22)11-19(13)30-17-6-8-27(9-7-17)21-26-25-14(2)28(21)16-4-5-20(29-3)24-12-16/h4-5,10-12,17H,6-9H2,1-3H3
InChIKeyCGNRUWDZGYKKEN-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.61
Rot. Bonds5

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

5-[3-[4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 46225048) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 5-[3-[4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-[4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID46225048
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name5-[3-[4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2c(C)nnc2N2CCC(Oc3cc(F)cc(F)c3C)CC2)cn1
InChIInChI=1S/C21H23F2N5O2/c1-13-18(23)10-15(22)11-19(13)30-17-6-8-27(9-7-17)21-26-25-14(2)28(21)16-4-5-20(29-3)24-12-16/h4-5,10-12,17H,6-9H2,1-3H3
InChIKeyCGNRUWDZGYKKEN-UHFFFAOYSA-N
XLogP3.61
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-[4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 46225048) is 5-[3-[4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-[4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-[4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine is COc1ccc(-n2c(C)nnc2N2CCC(Oc3cc(F)cc(F)c3C)CC2)cn1.
What is the InChIKey of 5-[3-[4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is CGNRUWDZGYKKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-13-18(23)10-15(22)11-19(13)30-17-6-8-27(9-7-17)21-26-25-14(2)28(21)16-4-5-20(29-3)24-12-16/h4-5,10-12,17H,6-9H2,1-3H3.
What are the key properties of 5-[3-[4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-[4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 415.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 46225048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).