(3S,3aS,6aR)-2-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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

C25H26F4N4O6 — CID 166170287

About (3S,3aS,6aR)-2-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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 166170287) has the molecular formula C25H26F4N4O6 and a molecular weight of 554.50 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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: 166170287
• Molecular Formula: C25H26F4N4O6
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.18
• IUPAC Name: (3S,3aS,6aR)-2-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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)c1noc2cc(F)ccc12)C(=O)COC(F)(F)F
• InChI: InChI=1S/C25H26F4N4O6/c26-14-4-5-16-19(9-14)39-32-20(16)24(37)33-10-13-2-1-3-15(13)21(33)23(36)31-17(8-12-6-7-30-22(12)35)18(34)11-38-25(27,28)29/h4-5,9,12-13,15,17,21H,1-3,6-8,10-11H2,(H,30,35)(H,31,36)/t12-,13-,15-,17-,21-/m0/s1
• InChIKey: GYPHEAKPEIFONX-HJFWDYFASA-N
• XLogP: 2.32
• TPSA: 130.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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 166170287) is (3S,3aS,6aR)-2-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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)c1noc2cc(F)ccc12)C(=O)COC(F)(F)F.

What is the InChIKey of (3S,3aS,6aR)-2-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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 GYPHEAKPEIFONX-HJFWDYFASA-N. The full InChI is InChI=1S/C25H26F4N4O6/c26-14-4-5-16-19(9-14)39-32-20(16)24(37)33-10-13-2-1-3-15(13)21(33)23(36)31-17(8-12-6-7-30-22(12)35)18(34)11-38-25(27,28)29/h4-5,9,12-13,15,17,21H,1-3,6-8,10-11H2,(H,30,35)(H,31,36)/t12-,13-,15-,17-,21-/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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 554.50 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-(6-fluoro-1,2-benzoxazole-3-carbonyl)-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 166170287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).