3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

C31H44ClF3N2O5 — CID 10282538

About 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 10282538) has the molecular formula C31H44ClF3N2O5 and a molecular weight of 617.15 g/mol. Its IUPAC name is 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 10282538
• Molecular Formula: C31H44ClF3N2O5
• Molecular Weight: 617.15 g/mol
• Exact Mass: 616.29
• IUPAC Name: 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)C(=O)OCCCNCCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H43ClN2O3.C2HF3O2/c1-28(2,3)27(34)35-11-5-10-31-9-4-6-20-7-8-25(30)24(15-20)26(33)32-19-29-16-21-12-22(17-29)14-23(13-21)18-29;3-2(4,5)1(6)7/h7-8,15,21-23,31H,4-6,9-14,16-19H2,1-3H3,(H,32,33);(H,6,7)
• InChIKey: CNDRTBHUCXMMNU-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.15
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid (CID 10282538) is 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid is CC(C)(C)C(=O)OCCCNCCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The InChIKey is CNDRTBHUCXMMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClN2O3.C2HF3O2/c1-28(2,3)27(34)35-11-5-10-31-9-4-6-20-7-8-25(30)24(15-20)26(33)32-19-29-16-21-12-22(17-29)14-23(13-21)18-29;3-2(4,5)1(6)7/h7-8,15,21-23,31H,4-6,9-14,16-19H2,1-3H3,(H,32,33);(H,6,7).

What are the key properties of 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 617.15 g/mol, XLogP of 6.42, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propylamino]propyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10282538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).