1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

C21H26FN3O2 — CID 70770060

IUPAC1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCCC(COc2cccc(F)c2)C1)Cc1cccnc1
InChIInChI=1S/C21H26FN3O2/c1-24(13-17-5-3-9-23-12-17)15-21(26)25-10-4-6-18(14-25)16-27-20-8-2-7-19(22)11-20/h2-3,5,7-9,11-12,18H,4,6,10,13-16H2,1H3
InChIKeyNJAQLXSTTNSQQU-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.97
Rot. Bonds7

About 1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (PubChem CID 70770060) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
PubChem CID70770060
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCCC(COc2cccc(F)c2)C1)Cc1cccnc1
InChIInChI=1S/C21H26FN3O2/c1-24(13-17-5-3-9-23-12-17)15-21(26)25-10-4-6-18(14-25)16-27-20-8-2-7-19(22)11-20/h2-3,5,7-9,11-12,18H,4,6,10,13-16H2,1H3
InChIKeyNJAQLXSTTNSQQU-UHFFFAOYSA-N
XLogP2.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)-1-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129401045
2-[methyl(pyridin-3-ylmethyl)amino]-1-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 125015209
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70742706
(3-fluorophenyl)-[(3R)-3-[[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 42368051
2-(3-fluorophenoxy)-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 97147487
[1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 118768662
[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 95726991
1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 70724052
4-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 95881091
1-[2-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 70712117
[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 70756243
1-[(3S)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 97275304

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The IUPAC name of 1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (CID 70770060) is 1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is CN(CC(=O)N1CCCC(COc2cccc(F)c2)C1)Cc1cccnc1.
What is the InChIKey of 1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The InChIKey is NJAQLXSTTNSQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-24(13-17-5-3-9-23-12-17)15-21(26)25-10-4-6-18(14-25)16-27-20-8-2-7-19(22)11-20/h2-3,5,7-9,11-12,18H,4,6,10,13-16H2,1H3.
What are the key properties of 1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone has a molecular weight of 371.46 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is sourced from PubChem (CID 70770060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).