1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C23H33F3N4O2 — CID 44536494

IUPAC1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(NCc2cccc(-n3ccnc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N4.C2HF3O2/c1-2-3-4-5-12-24-13-9-20(10-14-24)23-17-19-7-6-8-21(16-19)25-15-11-22-18-25;3-2(4,5)1(6)7/h6-8,11,15-16,18,20,23H,2-5,9-10,12-14,17H2,1H3;(H,6,7)
InChIKeyTZPLYOSVXJMNMR-UHFFFAOYSA-N
MW454.54 g/mol
LogP4.64
Rot. Bonds9

About 1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536494) has the molecular formula C23H33F3N4O2 and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44536494
Molecular FormulaC23H33F3N4O2
Molecular Weight454.54 g/mol
Exact Mass454.26
IUPAC Name1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(NCc2cccc(-n3ccnc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N4.C2HF3O2/c1-2-3-4-5-12-24-13-9-20(10-14-24)23-17-19-7-6-8-21(16-19)25-15-11-22-18-25;3-2(4,5)1(6)7/h6-8,11,15-16,18,20,23H,2-5,9-10,12-14,17H2,1H3;(H,6,7)
InChIKeyTZPLYOSVXJMNMR-UHFFFAOYSA-N
XLogP4.64
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536494) is 1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is CCCCCCN1CCC(NCc2cccc(-n3ccnc3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is TZPLYOSVXJMNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4.C2HF3O2/c1-2-3-4-5-12-24-13-9-20(10-14-24)23-17-19-7-6-8-21(16-19)25-15-11-22-18-25;3-2(4,5)1(6)7/h6-8,11,15-16,18,20,23H,2-5,9-10,12-14,17H2,1H3;(H,6,7).
What are the key properties of 1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 454.54 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).