(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C23H26F9N5O4 — CID 167338881

About (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 167338881) has the molecular formula C23H26F9N5O4 and a molecular weight of 607.47 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 167338881
• Molecular Formula: C23H26F9N5O4
• Molecular Weight: 607.47 g/mol
• Exact Mass: 607.18
• IUPAC Name: (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H26F9N5O4/c24-21(25,26)16(22(27,28)29)14(36-20(41)23(30,31)32)19(40)37-9-11-3-1-5-13(11)15(37)18(39)35-12(8-33)7-10-4-2-6-34-17(10)38/h10-16H,1-7,9H2,(H,34,38)(H,35,39)(H,36,41)/t10-,11-,12-,13-,14-,15-/m0/s1
• InChIKey: ZBXPYBAWTXSJQO-LZXPERKUSA-N
• XLogP: 2.33
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.47
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 167338881) is (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C(F)(F)F)C(F)(F)F.

What is the InChIKey of (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is ZBXPYBAWTXSJQO-LZXPERKUSA-N. The full InChI is InChI=1S/C23H26F9N5O4/c24-21(25,26)16(22(27,28)29)14(36-20(41)23(30,31)32)19(40)37-9-11-3-1-5-13(11)15(37)18(39)35-12(8-33)7-10-4-2-6-34-17(10)38/h10-16H,1-7,9H2,(H,34,38)(H,35,39)(H,36,41)/t10-,11-,12-,13-,14-,15-/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 607.47 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 167338881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).