5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

C19H22FN3O5 — CID 157018648

About 5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (PubChem CID 157018648) has the molecular formula C19H22FN3O5 and a molecular weight of 391.40 g/mol. Its IUPAC name is 5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
• PubChem CID: 157018648
• Molecular Formula: C19H22FN3O5
• Molecular Weight: 391.40 g/mol
• Exact Mass: 391.15
• IUPAC Name: 5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
• SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1
• InChI: InChI=1S/C19H22FN3O5/c20-14-3-1-12(2-4-14)8-19(11-24)10-23(6-5-15(19)25)16(26)7-13-9-21-18(28)22-17(13)27/h1-4,9,15,24-25H,5-8,10-11H2,(H2,21,22,27,28)/t15-,19-/m0/s1
• InChIKey: SMYYSYJRYYALRG-KXBFYZLASA-N
• XLogP: -0.44
• TPSA: 126.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.40
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (CID 157018648) is 5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is O=C(Cc1c[nH]c(=O)[nH]c1=O)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1.

What is the InChIKey of 5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?

The InChIKey is SMYYSYJRYYALRG-KXBFYZLASA-N. The full InChI is InChI=1S/C19H22FN3O5/c20-14-3-1-12(2-4-14)8-19(11-24)10-23(6-5-15(19)25)16(26)7-13-9-21-18(28)22-17(13)27/h1-4,9,15,24-25H,5-8,10-11H2,(H2,21,22,27,28)/t15-,19-/m0/s1.

What are the key properties of 5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?

5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 391.40 g/mol, XLogP of -0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157018648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).