(3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C26H29FN2O4 — CID 42169684

About (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

(3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 42169684) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
• PubChem CID: 42169684
• Molecular Formula: C26H29FN2O4
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.21
• IUPAC Name: (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
• SMILES: Cc1cccc(OC[C@@H]2CCCN(C(=O)C[C@@]3(c4ccccc4F)CC(=O)N(C)C3=O)C2)c1
• InChI: InChI=1S/C26H29FN2O4/c1-18-7-5-9-20(13-18)33-17-19-8-6-12-29(16-19)24(31)15-26(14-23(30)28(2)25(26)32)21-10-3-4-11-22(21)27/h3-5,7,9-11,13,19H,6,8,12,14-17H2,1-2H3/t19-,26-/m1/s1
• InChIKey: YDASMPOGMOFAEE-NIYFSFCBSA-N
• XLogP: 3.47
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 42169684) is (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is Cc1cccc(OC[C@@H]2CCCN(C(=O)C[C@@]3(c4ccccc4F)CC(=O)N(C)C3=O)C2)c1.

What is the InChIKey of (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The InChIKey is YDASMPOGMOFAEE-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-18-7-5-9-20(13-18)33-17-19-8-6-12-29(16-19)24(31)15-26(14-23(30)28(2)25(26)32)21-10-3-4-11-22(21)27/h3-5,7,9-11,13,19H,6,8,12,14-17H2,1-2H3/t19-,26-/m1/s1.

What are the key properties of (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

(3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 452.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 42169684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).