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

C38H40FN5O5 — CID 146487577

IUPAC5-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
SMILESNc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CCN(C(=O)C4(c5ccccc5)CC4)C[C@H]3c3ccccc3)CC2)c1=O
InChIInChI=1S/C38H40FN5O5/c39-28-11-13-29(14-12-28)49-33-32(40)35(46)44(25-41-33)24-37(48)18-21-42(22-19-37)34(45)30-15-20-43(23-31(30)26-7-3-1-4-8-26)36(47)38(16-17-38)27-9-5-2-6-10-27/h1-14,25,30-31,48H,15-24,40H2/t30-,31+/m1/s1
InChIKeyXYQFPOULYAUXAJ-JSOSNVBQSA-N
MW665.77 g/mol
LogP4.47
Rot. Bonds8

About 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

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 (PubChem CID 146487577) has the molecular formula C38H40FN5O5 and a molecular weight of 665.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID146487577
Molecular FormulaC38H40FN5O5
Molecular Weight665.77 g/mol
Exact Mass665.30
IUPAC Name5-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
SMILESNc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CCN(C(=O)C4(c5ccccc5)CC4)C[C@H]3c3ccccc3)CC2)c1=O
InChIInChI=1S/C38H40FN5O5/c39-28-11-13-29(14-12-28)49-33-32(40)35(46)44(25-41-33)24-37(48)18-21-42(22-19-37)34(45)30-15-20-43(23-31(30)26-7-3-1-4-8-26)36(47)38(16-17-38)27-9-5-2-6-10-27/h1-14,25,30-31,48H,15-24,40H2/t30-,31+/m1/s1
InChIKeyXYQFPOULYAUXAJ-JSOSNVBQSA-N
XLogP4.47
TPSA130.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.77
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CCN(C(=O)C4(c5ccccc5)CC4)C[C@H]3c3ccccc3)CC2)c1=O.
What is the InChIKey of 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?
The InChIKey is XYQFPOULYAUXAJ-JSOSNVBQSA-N. The full InChI is InChI=1S/C38H40FN5O5/c39-28-11-13-29(14-12-28)49-33-32(40)35(46)44(25-41-33)24-37(48)18-21-42(22-19-37)34(45)30-15-20-43(23-31(30)26-7-3-1-4-8-26)36(47)38(16-17-38)27-9-5-2-6-10-27/h1-14,25,30-31,48H,15-24,40H2/t30-,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 665.77 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146487577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).