2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone

C23H22FN3O2 — CID 95093540

IUPAC2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC[C@H](c2ccnc(-c3ccccc3)n2)C1
InChIInChI=1S/C23H22FN3O2/c24-19-8-10-20(11-9-19)29-16-22(28)27-14-4-7-18(15-27)21-12-13-25-23(26-21)17-5-2-1-3-6-17/h1-3,5-6,8-13,18H,4,7,14-16H2/t18-/m0/s1
InChIKeyXUQSIRGLWXTIPU-SFHVURJKSA-N
MW391.45 g/mol
LogP4.07
Rot. Bonds5

About 2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone (PubChem CID 95093540) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
PubChem CID95093540
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC[C@H](c2ccnc(-c3ccccc3)n2)C1
InChIInChI=1S/C23H22FN3O2/c24-19-8-10-20(11-9-19)29-16-22(28)27-14-4-7-18(15-27)21-12-13-25-23(26-21)17-5-2-1-3-6-17/h1-3,5-6,8-13,18H,4,7,14-16H2/t18-/m0/s1
InChIKeyXUQSIRGLWXTIPU-SFHVURJKSA-N
XLogP4.07
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenoxy)-1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 53137582
3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 95093486
1-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95093752
(4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093694
cyclobutyl-[(3R)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093689
1-[3-[2-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 53137653
cyclohexyl-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137660
[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 53137664
(3-fluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137680
6-[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-1H-pyrimidin-2-one
CID 110115179
2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 95093484
2-(4-fluorophenoxy)-1-[3-[6-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110255416

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone (CID 95093540) is 2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone is O=C(COc1ccc(F)cc1)N1CCC[C@H](c2ccnc(-c3ccccc3)n2)C1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The InChIKey is XUQSIRGLWXTIPU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22FN3O2/c24-19-8-10-20(11-9-19)29-16-22(28)27-14-4-7-18(15-27)21-12-13-25-23(26-21)17-5-2-1-3-6-17/h1-3,5-6,8-13,18H,4,7,14-16H2/t18-/m0/s1.
What are the key properties of 2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone has a molecular weight of 391.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95093540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).