4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one

C16H22F2N4O3 — CID 110109029

IUPAC4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(C(=O)N2CCC(O)(CN3CCC(F)(F)CC3)C2)nc(=O)[nH]1
InChIInChI=1S/C16H22F2N4O3/c1-11-8-12(20-14(24)19-11)13(23)22-7-2-15(25,10-22)9-21-5-3-16(17,18)4-6-21/h8,25H,2-7,9-10H2,1H3,(H,19,20,24)
InChIKeyJKSOQNVFPILXBG-UHFFFAOYSA-N
MW356.37 g/mol
LogP0.39
Rot. Bonds3

About 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one

4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one (PubChem CID 110109029) has the molecular formula C16H22F2N4O3 and a molecular weight of 356.37 g/mol. Its IUPAC name is 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
PubChem CID110109029
Molecular FormulaC16H22F2N4O3
Molecular Weight356.37 g/mol
Exact Mass356.17
IUPAC Name4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(C(=O)N2CCC(O)(CN3CCC(F)(F)CC3)C2)nc(=O)[nH]1
InChIInChI=1S/C16H22F2N4O3/c1-11-8-12(20-14(24)19-11)13(23)22-7-2-15(25,10-22)9-21-5-3-16(17,18)4-6-21/h8,25H,2-7,9-10H2,1H3,(H,19,20,24)
InChIKeyJKSOQNVFPILXBG-UHFFFAOYSA-N
XLogP0.39
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one with MolForge

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Related Compounds

[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 125008823
[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
CID 124991930
[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124989633
[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 124956840
4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
CID 124953482
[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-propylpyrazol-3-yl)methanone
CID 124980278
[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 125006220
6-methyl-4-(piperazine-1-carbonyl)-1H-pyrimidin-2-one
CID 82509419
[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110108998
1-[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 124999041
1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 124984316
[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 124958098

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?
The IUPAC name of 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one (CID 110109029) is 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?
The canonical SMILES for 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one is Cc1cc(C(=O)N2CCC(O)(CN3CCC(F)(F)CC3)C2)nc(=O)[nH]1.
What is the InChIKey of 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?
The InChIKey is JKSOQNVFPILXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O3/c1-11-8-12(20-14(24)19-11)13(23)22-7-2-15(25,10-22)9-21-5-3-16(17,18)4-6-21/h8,25H,2-7,9-10H2,1H3,(H,19,20,24).
What are the key properties of 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?
4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one has a molecular weight of 356.37 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 110109029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).