(3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one

C20H28FN3O4 — CID 51909890

About (3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one

(3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one (PubChem CID 51909890) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is (3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one.

Molecular Properties

• Compound Name: (3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
• PubChem CID: 51909890
• Molecular Formula: C20H28FN3O4
• Molecular Weight: 393.46 g/mol
• Exact Mass: 393.21
• IUPAC Name: (3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
• SMILES: COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCC(CO)CC2)c(F)c1
• InChI: InChI=1S/C20H28FN3O4/c1-28-16-3-2-15(17(21)10-16)12-24-9-6-22-20(27)18(24)11-19(26)23-7-4-14(13-25)5-8-23/h2-3,10,14,18,25H,4-9,11-13H2,1H3,(H,22,27)/t18-/m1/s1
• InChIKey: NEWOQPRRWVAOPB-GOSISDBHSA-N
• XLogP: 0.76
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.46
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?

The IUPAC name of (3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one (CID 51909890) is (3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one.

What is the SMILES notation for (3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?

The canonical SMILES for (3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one is COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCC(CO)CC2)c(F)c1.

What is the InChIKey of (3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?

The InChIKey is NEWOQPRRWVAOPB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-28-16-3-2-15(17(21)10-16)12-24-9-6-22-20(27)18(24)11-19(26)23-7-4-14(13-25)5-8-23/h2-3,10,14,18,25H,4-9,11-13H2,1H3,(H,22,27)/t18-/m1/s1.

What are the key properties of (3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?

(3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one has a molecular weight of 393.46 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 51909890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).