2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one

C21H20FN3O2S — CID 136681404

IUPAC2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccsc3)cc(=O)[nH]2)C1
InChIInChI=1S/C21H20FN3O2S/c22-17-5-3-14(4-6-17)10-20(27)25-8-1-2-15(12-25)21-23-18(11-19(26)24-21)16-7-9-28-13-16/h3-7,9,11,13,15H,1-2,8,10,12H2,(H,23,24,26)/t15-/m1/s1
InChIKeyJCJPHULWGMVXIG-OAHLLOKOSA-N
MW397.48 g/mol
LogP3.59
Rot. Bonds4

About 2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one

2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one (PubChem CID 136681404) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
PubChem CID136681404
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccsc3)cc(=O)[nH]2)C1
InChIInChI=1S/C21H20FN3O2S/c22-17-5-3-14(4-6-17)10-20(27)25-8-1-2-15(12-25)21-23-18(11-19(26)24-21)16-7-9-28-13-16/h3-7,9,11,13,15H,1-2,8,10,12H2,(H,23,24,26)/t15-/m1/s1
InChIKeyJCJPHULWGMVXIG-OAHLLOKOSA-N
XLogP3.59
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136816477
2-[1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881217
2-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136681468
2-[(3R)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963244
2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881215
2-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136820909
2-[(2R)-1-[2-(4-ethoxyphenyl)acetyl]piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963720
2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136850813
2-methyl-4-[(3S)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706677
5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 136881648
(5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 136682538
2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706676

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one (CID 136681404) is 2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one is O=C(Cc1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccsc3)cc(=O)[nH]2)C1.
What is the InChIKey of 2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The InChIKey is JCJPHULWGMVXIG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c22-17-5-3-14(4-6-17)10-20(27)25-8-1-2-15(12-25)21-23-18(11-19(26)24-21)16-7-9-28-13-16/h3-7,9,11,13,15H,1-2,8,10,12H2,(H,23,24,26)/t15-/m1/s1.
What are the key properties of 2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one has a molecular weight of 397.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136681404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).