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

C38H54F3N3O4 — CID 18353056

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

4-tert-butyl-N-[3-[2-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 18353056) has the molecular formula C38H54F3N3O4 and a molecular weight of 673.86 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[2-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[2-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18353056
• Molecular Formula: C38H54F3N3O4
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.41
• IUPAC Name: 4-tert-butyl-N-[3-[2-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CCCN(CC1CCN(C(=O)C2CCCCC2)CC1)C(C)Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H53N3O2.C2HF3O2/c1-6-21-39(26-28-19-22-38(23-20-28)35(41)31-12-8-7-9-13-31)27(2)24-29-11-10-14-33(25-29)37-34(40)30-15-17-32(18-16-30)36(3,4)5;3-2(4,5)1(6)7/h10-11,14-18,25,27-28,31H,6-9,12-13,19-24,26H2,1-5H3,(H,37,40);(H,6,7)
• InChIKey: BWEVADDOVMTUNT-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	8.33
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-(cyclohexanecarbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-tert-butyl-N-[3-[2-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 18353056) is 4-tert-butyl-N-[3-[2-[[1-(cyclohexanecarbonyl)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-(cyclohexanecarbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-tert-butyl-N-[3-[2-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CCCN(CC1CCN(C(=O)C2CCCCC2)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-(cyclohexanecarbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is BWEVADDOVMTUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O2.C2HF3O2/c1-6-21-39(26-28-19-22-38(23-20-28)35(41)31-12-8-7-9-13-31)27(2)24-29-11-10-14-33(25-29)37-34(40)30-15-17-32(18-16-30)36(3,4)5;3-2(4,5)1(6)7/h10-11,14-18,25,27-28,31H,6-9,12-13,19-24,26H2,1-5H3,(H,37,40);(H,6,7).

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

4-tert-butyl-N-[3-[2-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 673.86 g/mol, XLogP of 8.33, 10 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-(cyclohexanecarbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18353056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).