(5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C28H35FN2O5 — CID 42430902

About (5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

(5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 42430902) has the molecular formula C28H35FN2O5 and a molecular weight of 498.60 g/mol. Its IUPAC name is (5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
• PubChem CID: 42430902
• Molecular Formula: C28H35FN2O5
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.25
• IUPAC Name: (5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
• SMILES: COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](COc4ccc(F)cc4)C3)CCC(=O)N2)cc1OC
• InChI: InChI=1S/C28H35FN2O5/c1-34-24-10-5-20(16-25(24)35-2)17-28(13-11-26(32)30-28)14-12-27(33)31-15-3-4-21(18-31)19-36-23-8-6-22(29)7-9-23/h5-10,16,21H,3-4,11-15,17-19H2,1-2H3,(H,30,32)/t21-,28-/m1/s1
• InChIKey: PHBOIDCNHWWBMJ-LYZGTLIUSA-N
• XLogP: 4.13
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 42430902) is (5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The canonical SMILES for (5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](COc4ccc(F)cc4)C3)CCC(=O)N2)cc1OC.

What is the InChIKey of (5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The InChIKey is PHBOIDCNHWWBMJ-LYZGTLIUSA-N. The full InChI is InChI=1S/C28H35FN2O5/c1-34-24-10-5-20(16-25(24)35-2)17-28(13-11-26(32)30-28)14-12-27(33)31-15-3-4-21(18-31)19-36-23-8-6-22(29)7-9-23/h5-10,16,21H,3-4,11-15,17-19H2,1-2H3,(H,30,32)/t21-,28-/m1/s1.

What are the key properties of (5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

(5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 498.60 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 42430902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).