3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

C23H29F6N5O5 — CID 167338809

About 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 167338809) has the molecular formula C23H29F6N5O5 and a molecular weight of 569.50 g/mol. Its IUPAC name is 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 167338809
• Molecular Formula: C23H29F6N5O5
• Molecular Weight: 569.50 g/mol
• Exact Mass: 569.21
• IUPAC Name: 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• SMILES: C[C@@H](OC(F)(F)F)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2CCCC2C1(C(N)=O)[C@@H](C#N)C[C@@H]1CCCNC1=O
• InChI: InChI=1S/C23H29F6N5O5/c1-11(39-23(27,28)29)16(33-20(38)22(24,25)26)18(36)34-10-13-4-2-6-15(13)21(34,19(31)37)14(9-30)8-12-5-3-7-32-17(12)35/h11-16H,2-8,10H2,1H3,(H2,31,37)(H,32,35)(H,33,38)/t11-,12+,13?,14-,15?,16+,21?/m1/s1
• InChIKey: DNFNBCUUAYKWRW-IAAXTJQLSA-N
• XLogP: 1.50
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 167338809) is 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is C[C@@H](OC(F)(F)F)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2CCCC2C1(C(N)=O)[C@@H](C#N)C[C@@H]1CCCNC1=O.

What is the InChIKey of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is DNFNBCUUAYKWRW-IAAXTJQLSA-N. The full InChI is InChI=1S/C23H29F6N5O5/c1-11(39-23(27,28)29)16(33-20(38)22(24,25)26)18(36)34-10-13-4-2-6-15(13)21(34,19(31)37)14(9-30)8-12-5-3-7-32-17(12)35/h11-16H,2-8,10H2,1H3,(H2,31,37)(H,32,35)(H,33,38)/t11-,12+,13?,14-,15?,16+,21?/m1/s1.

What are the key properties of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 569.50 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)butanoyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 167338809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).