5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one

C18H20FN3O3 — CID 95867474

IUPAC5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2CCC[C@H](COc3ccc(F)cc3)C2)c(=O)[nH]1
InChIInChI=1S/C18H20FN3O3/c1-12-20-9-16(17(23)21-12)18(24)22-8-2-3-13(10-22)11-25-15-6-4-14(19)5-7-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,20,21,23)/t13-/m0/s1
InChIKeyIOCZTJJUAYKOLF-ZDUSSCGKSA-N
MW345.37 g/mol
LogP2.15
Rot. Bonds4

About 5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one

5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 95867474) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID95867474
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2CCC[C@H](COc3ccc(F)cc3)C2)c(=O)[nH]1
InChIInChI=1S/C18H20FN3O3/c1-12-20-9-16(17(23)21-12)18(24)22-8-2-3-13(10-22)11-25-15-6-4-14(19)5-7-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,20,21,23)/t13-/m0/s1
InChIKeyIOCZTJJUAYKOLF-ZDUSSCGKSA-N
XLogP2.15
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 70731720
5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 95476499
(2,6-dimethoxyphenyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110638674
2-methyl-5-[3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 56878773
(6-amino-3-pyridinyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 70772604
[4-[[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 95097674
5-[3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 91771611
(2-ethyl-4-methyl-1,3-oxazol-5-yl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 70781847
(1-ethylpyrazol-3-yl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 70744049
1,3-benzothiazol-7-yl-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 156586008
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone
CID 51872878
[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 70749855

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one (CID 95867474) is 5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one is Cc1ncc(C(=O)N2CCC[C@H](COc3ccc(F)cc3)C2)c(=O)[nH]1.
What is the InChIKey of 5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is IOCZTJJUAYKOLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-12-20-9-16(17(23)21-12)18(24)22-8-2-3-13(10-22)11-25-15-6-4-14(19)5-7-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,20,21,23)/t13-/m0/s1.
What are the key properties of 5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 345.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 95867474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).