[3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H25FN4O2 — CID 118726303

IUPAC[3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC(COc3ccc(F)c(C)c3)C2)c1
InChIInChI=1S/C23H25FN4O2/c1-16-5-8-22(28-25-9-10-26-28)20(12-16)23(29)27-11-3-4-18(14-27)15-30-19-6-7-21(24)17(2)13-19/h5-10,12-13,18H,3-4,11,14-15H2,1-2H3
InChIKeyZQKXDCSHFOFDEM-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.95
Rot. Bonds5

About [3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118726303) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is [3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118726303
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name[3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC(COc3ccc(F)c(C)c3)C2)c1
InChIInChI=1S/C23H25FN4O2/c1-16-5-8-22(28-25-9-10-26-28)20(12-16)23(29)27-11-3-4-18(14-27)15-30-19-6-7-21(24)17(2)13-19/h5-10,12-13,18H,3-4,11,14-15H2,1-2H3
InChIKeyZQKXDCSHFOFDEM-UHFFFAOYSA-N
XLogP3.95
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118726303) is [3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCC(COc3ccc(F)c(C)c3)C2)c1.
What is the InChIKey of [3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ZQKXDCSHFOFDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-16-5-8-22(28-25-9-10-26-28)20(12-16)23(29)27-11-3-4-18(14-27)15-30-19-6-7-21(24)17(2)13-19/h5-10,12-13,18H,3-4,11,14-15H2,1-2H3.
What are the key properties of [3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 408.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluoro-3-methylphenoxy)methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118726303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).