2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone

C26H31FN4O4 — CID 118754564

IUPAC2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)N1CCCCC1CO
InChIInChI=1S/C26H31FN4O4/c1-18-24(29-35-28-18)15-30(2)14-21-13-20(19-6-9-22(27)10-7-19)8-11-25(21)34-17-26(33)31-12-4-3-5-23(31)16-32/h6-11,13,23,32H,3-5,12,14-17H2,1-2H3
InChIKeyOPYCUZFEIKOPGE-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.57
Rot. Bonds9

About 2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone

2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 118754564) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID118754564
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Name2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)N1CCCCC1CO
InChIInChI=1S/C26H31FN4O4/c1-18-24(29-35-28-18)15-30(2)14-21-13-20(19-6-9-22(27)10-7-19)8-11-25(21)34-17-26(33)31-12-4-3-5-23(31)16-32/h6-11,13,23,32H,3-5,12,14-17H2,1-2H3
InChIKeyOPYCUZFEIKOPGE-UHFFFAOYSA-N
XLogP3.57
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
CID 45201213
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421409
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636107
2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636221
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 98151500
2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030302
2-(2,4-difluorophenoxy)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethanone
CID 97131335
2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107211770
2-[2-(aminomethyl)phenoxy]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107211766
ethyl 2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl]acetate
CID 70735433
2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636323

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone (CID 118754564) is 2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone is Cc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)N1CCCCC1CO.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is OPYCUZFEIKOPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-18-24(29-35-28-18)15-30(2)14-21-13-20(19-6-9-22(27)10-7-19)8-11-25(21)34-17-26(33)31-12-4-3-5-23(31)16-32/h6-11,13,23,32H,3-5,12,14-17H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 482.56 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 118754564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).