(4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid

C27H31ClF3N3O4 — CID 118394772

About (4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid

(4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118394772) has the molecular formula C27H31ClF3N3O4 and a molecular weight of 554.01 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 118394772
• Molecular Formula: C27H31ClF3N3O4
• Molecular Weight: 554.01 g/mol
• Exact Mass: 553.20
• IUPAC Name: (4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(OCCCc2c(C(=O)N3CCC(N)CC3)[nH]c3ccccc23)cc(C)c1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H30ClN3O2.C2HF3O2/c1-16-14-19(15-17(2)23(16)26)31-13-5-7-21-20-6-3-4-8-22(20)28-24(21)25(30)29-11-9-18(27)10-12-29;3-2(4,5)1(6)7/h3-4,6,8,14-15,18,28H,5,7,9-13,27H2,1-2H3;(H,6,7)
• InChIKey: RGSDBQDMHOKSIW-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 108.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.01
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 118394772) is (4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cc(OCCCc2c(C(=O)N3CCC(N)CC3)[nH]c3ccccc23)cc(C)c1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of (4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is RGSDBQDMHOKSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2.C2HF3O2/c1-16-14-19(15-17(2)23(16)26)31-13-5-7-21-20-6-3-4-8-22(20)28-24(21)25(30)29-11-9-18(27)10-12-29;3-2(4,5)1(6)7/h3-4,6,8,14-15,18,28H,5,7,9-13,27H2,1-2H3;(H,6,7).

What are the key properties of (4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid?

(4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 554.01 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118394772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).