4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C36H52F3N3O4 — CID 18353108

About 4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 18353108) has the molecular formula C36H52F3N3O4 and a molecular weight of 647.82 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18353108
• Molecular Formula: C36H52F3N3O4
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.39
• IUPAC Name: 4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CCCN(CC1CCN(C(=O)C(C)(C)C)CC1)C(C)Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H51N3O2.C2HF3O2/c1-9-19-37(24-26-17-20-36(21-18-26)32(39)34(6,7)8)25(2)22-27-11-10-12-30(23-27)35-31(38)28-13-15-29(16-14-28)33(3,4)5;3-2(4,5)1(6)7/h10-16,23,25-26H,9,17-22,24H2,1-8H3,(H,35,38);(H,6,7)
• InChIKey: YAQUUNUQAXHQGE-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 18353108) is 4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CCCN(CC1CCN(C(=O)C(C)(C)C)CC1)C(C)Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is YAQUUNUQAXHQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O2.C2HF3O2/c1-9-19-37(24-26-17-20-36(21-18-26)32(39)34(6,7)8)25(2)22-27-11-10-12-30(23-27)35-31(38)28-13-15-29(16-14-28)33(3,4)5;3-2(4,5)1(6)7/h10-16,23,25-26H,9,17-22,24H2,1-8H3,(H,35,38);(H,6,7).

What are the key properties of 4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 647.82 g/mol, XLogP of 7.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18353108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).