(3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C25H30Cl2FN3O5 — CID 163407604

About (3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 163407604) has the molecular formula C25H30Cl2FN3O5 and a molecular weight of 542.44 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 163407604
• Molecular Formula: C25H30Cl2FN3O5
• Molecular Weight: 542.44 g/mol
• Exact Mass: 541.15
• IUPAC Name: (3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CC1CNC(=O)[C@@H]1C[C@H](NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(Cl)cc1Cl)C(=O)CF
• InChI: InChI=1S/C25H30Cl2FN3O5/c1-13-10-29-24(34)17(13)8-19(20(32)9-28)30-25(35)23-16-4-2-3-14(16)11-31(23)22(33)12-36-21-6-5-15(26)7-18(21)27/h5-7,13-14,16-17,19,23H,2-4,8-12H2,1H3,(H,29,34)(H,30,35)/t13?,14-,16-,17+,19-,23?/m0/s1
• InChIKey: AQKJKDJRDBZASW-PAFGZCCRSA-N
• XLogP: 2.79
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 163407604) is (3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC1CNC(=O)[C@@H]1C[C@H](NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(Cl)cc1Cl)C(=O)CF.

What is the InChIKey of (3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is AQKJKDJRDBZASW-PAFGZCCRSA-N. The full InChI is InChI=1S/C25H30Cl2FN3O5/c1-13-10-29-24(34)17(13)8-19(20(32)9-28)30-25(35)23-16-4-2-3-14(16)11-31(23)22(33)12-36-21-6-5-15(26)7-18(21)27/h5-7,13-14,16-17,19,23H,2-4,8-12H2,1H3,(H,29,34)(H,30,35)/t13?,14-,16-,17+,19-,23?/m0/s1.

What are the key properties of (3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 542.44 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 163407604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).