N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide

C26H40F3N5O5 — CID 167481596

About N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide

N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 167481596) has the molecular formula C26H40F3N5O5 and a molecular weight of 559.63 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 167481596
• Molecular Formula: C26H40F3N5O5
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.30
• IUPAC Name: N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(OC(C)(C)C)C(NC(=O)C(F)(F)F)C(=O)N1CC(C)(C)C(C)C1C(=O)NC(C#N)CC1CCCNC1=O
• InChI: InChI=1S/C26H40F3N5O5/c1-14-19(21(36)32-17(12-30)11-16-9-8-10-31-20(16)35)34(13-25(14,6)7)22(37)18(15(2)39-24(3,4)5)33-23(38)26(27,28)29/h14-19H,8-11,13H2,1-7H3,(H,31,35)(H,32,36)(H,33,38)
• InChIKey: AQVOTUACPBCVBX-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 140.63 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	559.63
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide (CID 167481596) is N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide is CC(OC(C)(C)C)C(NC(=O)C(F)(F)F)C(=O)N1CC(C)(C)C(C)C1C(=O)NC(C#N)CC1CCCNC1=O.

What is the InChIKey of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is AQVOTUACPBCVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F3N5O5/c1-14-19(21(36)32-17(12-30)11-16-9-8-10-31-20(16)35)34(13-25(14,6)7)22(37)18(15(2)39-24(3,4)5)33-23(38)26(27,28)29/h14-19H,8-11,13H2,1-7H3,(H,31,35)(H,32,36)(H,33,38).

What are the key properties of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide?

N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167481596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).