[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone

C22H22F2N4O2 — CID 26334855

IUPAC[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1cccc([C@H]2CCCCN2C(=O)c2cn(Cc3c(F)cccc3F)nn2)c1
InChIInChI=1S/C22H22F2N4O2/c1-30-16-7-4-6-15(12-16)21-10-2-3-11-28(21)22(29)20-14-27(26-25-20)13-17-18(23)8-5-9-19(17)24/h4-9,12,14,21H,2-3,10-11,13H2,1H3/t21-/m1/s1
InChIKeyYAJWSNVMKGXXSS-OAQYLSRUSA-N
MW412.44 g/mol
LogP3.98
Rot. Bonds5

About [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone

[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone (PubChem CID 26334855) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone
PubChem CID26334855
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1cccc([C@H]2CCCCN2C(=O)c2cn(Cc3c(F)cccc3F)nn2)c1
InChIInChI=1S/C22H22F2N4O2/c1-30-16-7-4-6-15(12-16)21-10-2-3-11-28(21)22(29)20-14-27(26-25-20)13-17-18(23)8-5-9-19(17)24/h4-9,12,14,21H,2-3,10-11,13H2,1H3/t21-/m1/s1
InChIKeyYAJWSNVMKGXXSS-OAQYLSRUSA-N
XLogP3.98
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone (CID 26334855) is [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone is COc1cccc([C@H]2CCCCN2C(=O)c2cn(Cc3c(F)cccc3F)nn2)c1.
What is the InChIKey of [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone?
The InChIKey is YAJWSNVMKGXXSS-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-30-16-7-4-6-15(12-16)21-10-2-3-11-28(21)22(29)20-14-27(26-25-20)13-17-18(23)8-5-9-19(17)24/h4-9,12,14,21H,2-3,10-11,13H2,1H3/t21-/m1/s1.
What are the key properties of [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone?
[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone has a molecular weight of 412.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 26334855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).