5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one

C35H34F3N5O5 — CID 146487313

IUPAC5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
SMILESNc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CCN(C(=O)c4cc(F)cc(F)c4)C[C@H]3c3ccccc3)CC2)c1=O
InChIInChI=1S/C35H34F3N5O5/c36-24-6-8-27(9-7-24)48-31-30(39)34(46)43(21-40-31)20-35(47)11-14-41(15-12-35)33(45)28-10-13-42(19-29(28)22-4-2-1-3-5-22)32(44)23-16-25(37)18-26(38)17-23/h1-9,16-18,21,28-29,47H,10-15,19-20,39H2/t28-,29+/m1/s1
InChIKeyLRLVCDWDGALOII-WDYNHAJCSA-N
MW661.68 g/mol
LogP4.33
Rot. Bonds7

About 5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one

5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one (PubChem CID 146487313) has the molecular formula C35H34F3N5O5 and a molecular weight of 661.68 g/mol. Its IUPAC name is 5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
PubChem CID146487313
Molecular FormulaC35H34F3N5O5
Molecular Weight661.68 g/mol
Exact Mass661.25
IUPAC Name5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
SMILESNc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CCN(C(=O)c4cc(F)cc(F)c4)C[C@H]3c3ccccc3)CC2)c1=O
InChIInChI=1S/C35H34F3N5O5/c36-24-6-8-27(9-7-24)48-31-30(39)34(46)43(21-40-31)20-35(47)11-14-41(15-12-35)33(45)28-10-13-42(19-29(28)22-4-2-1-3-5-22)32(44)23-16-25(37)18-26(38)17-23/h1-9,16-18,21,28-29,47H,10-15,19-20,39H2/t28-,29+/m1/s1
InChIKeyLRLVCDWDGALOII-WDYNHAJCSA-N
XLogP4.33
TPSA130.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.68
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one with MolForge

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Related Compounds

5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylpyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 146487298
5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(1-phenylcyclopropanecarbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 146487577
5-amino-3-[[1-[(3R,4R)-1-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
CID 146487361
5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyloxetan-3-yl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 146487600
5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
CID 156633996
5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(3R,4R)-1-[3-(4-methylphenyl)oxetan-3-yl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 146487510
(3R,4R)-4-[4-[[5-amino-4-(4-fluorophenoxy)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-N-[3-(6-methyl-3-pyridinyl)phenyl]-3-phenylpiperidine-1-carboxamide
CID 146487533
5-amino-6-(4-fluorophenoxy)-3-[[4-hydroxy-1-[(1R,2R,4R)-4-hydroxy-2-phenyl-4-(pyrazin-2-ylmethyl)cyclohexanecarbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 156633872
5-amino-6-(3-amino-4-fluorophenoxy)-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
CID 156633908
5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
CID 152536222
3-[[1-[(3R,4R)-1-(3-fluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539625
5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2,3-dihydro-1H-isoindol-5-yloxy)pyrimidin-4-one
CID 156633931

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?
The IUPAC name of 5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one (CID 146487313) is 5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?
The canonical SMILES for 5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one is Nc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CCN(C(=O)c4cc(F)cc(F)c4)C[C@H]3c3ccccc3)CC2)c1=O.
What is the InChIKey of 5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?
The InChIKey is LRLVCDWDGALOII-WDYNHAJCSA-N. The full InChI is InChI=1S/C35H34F3N5O5/c36-24-6-8-27(9-7-24)48-31-30(39)34(46)43(21-40-31)20-35(47)11-14-41(15-12-35)33(45)28-10-13-42(19-29(28)22-4-2-1-3-5-22)32(44)23-16-25(37)18-26(38)17-23/h1-9,16-18,21,28-29,47H,10-15,19-20,39H2/t28-,29+/m1/s1.
What are the key properties of 5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?
5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one has a molecular weight of 661.68 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[1-[(3R,4R)-1-(3,5-difluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one is sourced from PubChem (CID 146487313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).