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

C26H31F4N3O6 — CID 166964347

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

(3S,3aS,6aR)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 166964347) has the molecular formula C26H31F4N3O6 and a molecular weight of 557.54 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 166964347
• Molecular Formula: C26H31F4N3O6
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.21
• IUPAC Name: (3S,3aS,6aR)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CC1CNC(=O)[C@@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(OC(F)(F)F)cc1)C(=O)CF
• InChI: InChI=1S/C26H31F4N3O6/c1-14-11-31-24(36)19(14)9-20(21(34)10-27)32-25(37)23-18-4-2-3-15(18)12-33(23)22(35)13-38-16-5-7-17(8-6-16)39-26(28,29)30/h5-8,14-15,18-20,23H,2-4,9-13H2,1H3,(H,31,36)(H,32,37)/t14?,15-,18-,19+,20-,23-/m0/s1
• InChIKey: PTDBACYALWYLJL-GVPBRFQZSA-N
• XLogP: 2.39
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 166964347) is (3S,3aS,6aR)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

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

The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC1CNC(=O)[C@@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(OC(F)(F)F)cc1)C(=O)CF.

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

The InChIKey is PTDBACYALWYLJL-GVPBRFQZSA-N. The full InChI is InChI=1S/C26H31F4N3O6/c1-14-11-31-24(36)19(14)9-20(21(34)10-27)32-25(37)23-18-4-2-3-15(18)12-33(23)22(35)13-38-16-5-7-17(8-6-16)39-26(28,29)30/h5-8,14-15,18-20,23H,2-4,9-13H2,1H3,(H,31,36)(H,32,37)/t14?,15-,18-,19+,20-,23-/m0/s1.

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

(3S,3aS,6aR)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 557.54 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 166964347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).