(3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C25H29ClF3N3O6 — CID 166170468

About (3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 166170468) has the molecular formula C25H29ClF3N3O6 and a molecular weight of 559.97 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 166170468
• Molecular Formula: C25H29ClF3N3O6
• Molecular Weight: 559.97 g/mol
• Exact Mass: 559.17
• IUPAC Name: (3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)C(O)c1ccccc1Cl)C(=O)COC(F)(F)F
• InChI: InChI=1S/C25H29ClF3N3O6/c26-17-7-2-1-5-16(17)21(34)24(37)32-11-14-4-3-6-15(14)20(32)23(36)31-18(10-13-8-9-30-22(13)35)19(33)12-38-25(27,28)29/h1-2,5,7,13-15,18,20-21,34H,3-4,6,8-12H2,(H,30,35)(H,31,36)/t13-,14-,15-,18-,20-,21?/m0/s1
• InChIKey: YFTPPKIMQWBVED-DJKQPARCSA-N
• XLogP: 2.12
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.97
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 166170468) is (3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)C(O)c1ccccc1Cl)C(=O)COC(F)(F)F.

What is the InChIKey of (3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is YFTPPKIMQWBVED-DJKQPARCSA-N. The full InChI is InChI=1S/C25H29ClF3N3O6/c26-17-7-2-1-5-16(17)21(34)24(37)32-11-14-4-3-6-15(14)20(32)23(36)31-18(10-13-8-9-30-22(13)35)19(33)12-38-25(27,28)29/h1-2,5,7,13-15,18,20-21,34H,3-4,6,8-12H2,(H,30,35)(H,31,36)/t13-,14-,15-,18-,20-,21?/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 559.97 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[2-(2-chlorophenyl)-2-hydroxyacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 166170468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).