1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione

C21H23FN2O3 — CID 70722359

IUPAC1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC(OCc2cccnc2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3/c22-18-7-5-17(6-8-18)20(25)9-10-21(26)24-12-2-4-19(14-24)27-15-16-3-1-11-23-13-16/h1,3,5-8,11,13,19H,2,4,9-10,12,14-15H2
InChIKeyCWZBTMYCMBLSMW-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.39
Rot. Bonds7

About 1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione

1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione (PubChem CID 70722359) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione
PubChem CID70722359
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC(OCc2cccnc2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3/c22-18-7-5-17(6-8-18)20(25)9-10-21(26)24-12-2-4-19(14-24)27-15-16-3-1-11-23-13-16/h1,3,5-8,11,13,19H,2,4,9-10,12,14-15H2
InChIKeyCWZBTMYCMBLSMW-UHFFFAOYSA-N
XLogP3.39
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

3-ethylsulfanyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
CID 91775544
3-(4-methylpiperazin-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
CID 90648429
2-(3-fluorophenoxy)-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 97147487
2-phenylsulfanyl-1-[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580928
2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580927
3-(2-methylimidazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
CID 70709835
1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70786893
[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70755834
[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 96582328
2-(4-aminopyrazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 86286203
(2-methoxy-4-pyridinyl)-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70710793
(5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone
CID 96529742

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione (CID 70722359) is 1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCCC(OCc2cccnc2)C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione?
The InChIKey is CWZBTMYCMBLSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-18-7-5-17(6-8-18)20(25)9-10-21(26)24-12-2-4-19(14-24)27-15-16-3-1-11-23-13-16/h1,3,5-8,11,13,19H,2,4,9-10,12,14-15H2.
What are the key properties of 1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione?
1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione has a molecular weight of 370.42 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 70722359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).