1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid

C40H53F9N6O6 — CID 159844651

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid

1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid (PubChem CID 159844651) has the molecular formula C40H53F9N6O6 and a molecular weight of 900.98 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid
• PubChem CID: 159844651
• Molecular Formula: C40H53F9N6O6
• Molecular Weight: 900.98 g/mol
• Exact Mass: 900.49
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid
• SMILES: [2H]C1([2H])N(Cc2ccc(C)cc2N2CCCC2)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C(F)(F)F)C(F)(F)F)C1([2H])[2H].[2H]C1([2H])N(Cc2ccc(C)cc2NCCCC(=O)O)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C)C(F)(F)F)C1([2H])[2H]
• InChI: InChI=1S/C20H25F6N3O2.C20H28F3N3O4/c1-14-4-5-15(16(12-14)28-6-2-3-7-28)13-27-8-10-29(11-9-27)18(30)31-17(19(21,22)23)20(24,25)26;1-14-5-6-16(17(12-14)24-7-3-4-18(27)28)13-25-8-10-26(11-9-25)19(29)30-15(2)20(21,22)23/h4-5,12,17H,2-3,6-11,13H2,1H3;5-6,12,15,24H,3-4,7-11,13H2,1-2H3,(H,27,28)/i2*8D2,9D2,10D2,11D2
• InChIKey: NPDGRNVWWVENMX-AYEUXPMUSA-N
• XLogP: 7.82
• TPSA: 118.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.98
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid (CID 159844651) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid is [2H]C1([2H])N(Cc2ccc(C)cc2N2CCCC2)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C(F)(F)F)C(F)(F)F)C1([2H])[2H].[2H]C1([2H])N(Cc2ccc(C)cc2NCCCC(=O)O)C([2H])([2H])C([2H])([2H])N(C(=O)OC(C)C(F)(F)F)C1([2H])[2H].

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid?

The InChIKey is NPDGRNVWWVENMX-AYEUXPMUSA-N. The full InChI is InChI=1S/C20H25F6N3O2.C20H28F3N3O4/c1-14-4-5-15(16(12-14)28-6-2-3-7-28)13-27-8-10-29(11-9-27)18(30)31-17(19(21,22)23)20(24,25)26;1-14-5-6-16(17(12-14)24-7-3-4-18(27)28)13-25-8-10-26(11-9-25)19(29)30-15(2)20(21,22)23/h4-5,12,17H,2-3,6-11,13H2,1H3;5-6,12,15,24H,3-4,7-11,13H2,1-2H3,(H,27,28)/i2*8D2,9D2,10D2,11D2.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid?

1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid has a molecular weight of 900.98 g/mol, XLogP of 7.82, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid is sourced from PubChem (CID 159844651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).