6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one

C20H22ClF2N3O3 — CID 139415051

IUPAC6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=C(CC(c1ccccc1)C(F)F)N1CCC(O)(Cn2cnc(Cl)cc2=O)CC1
InChIInChI=1S/C20H22ClF2N3O3/c21-16-11-18(28)26(13-24-16)12-20(29)6-8-25(9-7-20)17(27)10-15(19(22)23)14-4-2-1-3-5-14/h1-5,11,13,15,19,29H,6-10,12H2
InChIKeyOJPBRKCINLGSNN-UHFFFAOYSA-N
MW425.86 g/mol
LogP2.69
Rot. Bonds6

About 6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one

6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 139415051) has the molecular formula C20H22ClF2N3O3 and a molecular weight of 425.86 g/mol. Its IUPAC name is 6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID139415051
Molecular FormulaC20H22ClF2N3O3
Molecular Weight425.86 g/mol
Exact Mass425.13
IUPAC Name6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=C(CC(c1ccccc1)C(F)F)N1CCC(O)(Cn2cnc(Cl)cc2=O)CC1
InChIInChI=1S/C20H22ClF2N3O3/c21-16-11-18(28)26(13-24-16)12-20(29)6-8-25(9-7-20)17(27)10-15(19(22)23)14-4-2-1-3-5-14/h1-5,11,13,15,19,29H,6-10,12H2
InChIKeyOJPBRKCINLGSNN-UHFFFAOYSA-N
XLogP2.69
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one with MolForge

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Related Compounds

3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
CID 166555545
6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 139415035
1-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-N-methyl-6-oxo-4-phenyl-N-propan-2-ylpyridine-3-carboxamide
CID 139346980
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 139414925
6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-(1-oxo-2,3-dihydroinden-5-yl)pyrazolo[4,3-d]pyrimidin-7-one
CID 175597837
3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one
CID 175976187
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-(propan-2-ylamino)ethylamino]pyrimidin-4-one
CID 139414723
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
CID 134218638
2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide
CID 134451221
6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
CID 156775165
6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 139414805
6-(4-aminopiperidin-1-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one;hydrochloride
CID 139414747

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one (CID 139415051) is 6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one is O=C(CC(c1ccccc1)C(F)F)N1CCC(O)(Cn2cnc(Cl)cc2=O)CC1.
What is the InChIKey of 6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is OJPBRKCINLGSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N3O3/c21-16-11-18(28)26(13-24-16)12-20(29)6-8-25(9-7-20)17(27)10-15(19(22)23)14-4-2-1-3-5-14/h1-5,11,13,15,19,29H,6-10,12H2.
What are the key properties of 6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one?
6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 425.86 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 139415051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).