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

C38H42FN5O5 — CID 146487510

About 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

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 (PubChem CID 146487510) has the molecular formula C38H42FN5O5 and a molecular weight of 667.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146487510
• Molecular Formula: C38H42FN5O5
• Molecular Weight: 667.78 g/mol
• Exact Mass: 667.32
• IUPAC Name: 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
• SMILES: Cc1ccc(C2(N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc(Oc6ccc(F)cc6)c(N)c5=O)CC4)[C@H](c4ccccc4)C3)COC2)cc1
• InChI: InChI=1S/C38H42FN5O5/c1-26-7-9-28(10-8-26)38(23-48-24-38)44-18-15-31(32(21-44)27-5-3-2-4-6-27)35(45)42-19-16-37(47,17-20-42)22-43-25-41-34(33(40)36(43)46)49-30-13-11-29(39)12-14-30/h2-14,25,31-32,47H,15-24,40H2,1H3/t31-,32+/m1/s1
• InChIKey: CYHSKIWTGNLNJS-ZWXJPIIXSA-N
• XLogP: 4.45
• TPSA: 123.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.78
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(C2(N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc(Oc6ccc(F)cc6)c(N)c5=O)CC4)[C@H](c4ccccc4)C3)COC2)cc1.

What is the InChIKey of 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?

The InChIKey is CYHSKIWTGNLNJS-ZWXJPIIXSA-N. The full InChI is InChI=1S/C38H42FN5O5/c1-26-7-9-28(10-8-26)38(23-48-24-38)44-18-15-31(32(21-44)27-5-3-2-4-6-27)35(45)42-19-16-37(47,17-20-42)22-43-25-41-34(33(40)36(43)46)49-30-13-11-29(39)12-14-30/h2-14,25,31-32,47H,15-24,40H2,1H3/t31-,32+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 667.78 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146487510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).