(5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C25H28F2N2O3 — CID 42434770

About (5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

(5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 42434770) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
• PubChem CID: 42434770
• Molecular Formula: C25H28F2N2O3
• Molecular Weight: 442.51 g/mol
• Exact Mass: 442.21
• IUPAC Name: (5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
• SMILES: COc1cc(C[C@]2(CCC(=O)N3CC[C@@H](c4ccc(F)cc4)C3)CCC(=O)N2)ccc1F
• InChI: InChI=1S/C25H28F2N2O3/c1-32-22-14-17(2-7-21(22)27)15-25(11-8-23(30)28-25)12-9-24(31)29-13-10-19(16-29)18-3-5-20(26)6-4-18/h2-7,14,19H,8-13,15-16H2,1H3,(H,28,30)/t19-,25-/m1/s1
• InChIKey: XYBUGXMRQPHXFY-KBMIEXCESA-N
• XLogP: 3.96
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.51
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 42434770) is (5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The canonical SMILES for (5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is COc1cc(C[C@]2(CCC(=O)N3CC[C@@H](c4ccc(F)cc4)C3)CCC(=O)N2)ccc1F.

What is the InChIKey of (5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The InChIKey is XYBUGXMRQPHXFY-KBMIEXCESA-N. The full InChI is InChI=1S/C25H28F2N2O3/c1-32-22-14-17(2-7-21(22)27)15-25(11-8-23(30)28-25)12-9-24(31)29-13-10-19(16-29)18-3-5-20(26)6-4-18/h2-7,14,19H,8-13,15-16H2,1H3,(H,28,30)/t19-,25-/m1/s1.

What are the key properties of (5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

(5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 442.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 42434770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).