N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

C25H38F3N5O5 — CID 166537713

About N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 166537713) has the molecular formula C25H38F3N5O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 166537713
• Molecular Formula: C25H38F3N5O5
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.28
• IUPAC Name: N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
• SMILES: COC(N[C@H](C#N)C[C@@H]1CCCNC1=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)OC)C2(C)C
• InChI: InChI=1S/C25H38F3N5O5/c1-23(2)15-12-33(21(35)18(24(3,4)38-6)32-22(36)25(26,27)28)17(16(15)23)20(37-5)31-14(11-29)10-13-8-7-9-30-19(13)34/h13-18,20,31H,7-10,12H2,1-6H3,(H,30,34)(H,32,36)/t13-,14-,15-,16-,17-,18+,20?/m0/s1
• InChIKey: CLUIONAAIGJFCS-IBVVSDOKSA-N
• XLogP: 1.31
• TPSA: 132.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (CID 166537713) is N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is COC(N[C@H](C#N)C[C@@H]1CCCNC1=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)OC)C2(C)C.

What is the InChIKey of N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?

The InChIKey is CLUIONAAIGJFCS-IBVVSDOKSA-N. The full InChI is InChI=1S/C25H38F3N5O5/c1-23(2)15-12-33(21(35)18(24(3,4)38-6)32-22(36)25(26,27)28)17(16(15)23)20(37-5)31-14(11-29)10-13-8-7-9-30-19(13)34/h13-18,20,31H,7-10,12H2,1-6H3,(H,30,34)(H,32,36)/t13-,14-,15-,16-,17-,18+,20?/m0/s1.

What are the key properties of N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?

N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 545.60 g/mol, XLogP of 1.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-methoxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 166537713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).