N-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid

C25H29F4N3O2 — CID 44523404

IUPACN-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccc1)C1CCN(CCc2c[nH]c3ccc(F)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28FN3.C2HF3O2/c1-26(17-18-5-3-2-4-6-18)21-10-13-27(14-11-21)12-9-19-16-25-23-8-7-20(24)15-22(19)23;3-2(4,5)1(6)7/h2-8,15-16,21,25H,9-14,17H2,1H3;(H,6,7)
InChIKeyHGEJGIQQYKCPEF-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.08
Rot. Bonds6

About N-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid

N-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44523404) has the molecular formula C25H29F4N3O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is N-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44523404
Molecular FormulaC25H29F4N3O2
Molecular Weight479.52 g/mol
Exact Mass479.22
IUPAC NameN-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccc1)C1CCN(CCc2c[nH]c3ccc(F)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28FN3.C2HF3O2/c1-26(17-18-5-3-2-4-6-18)21-10-13-27(14-11-21)12-9-19-16-25-23-8-7-20(24)15-22(19)23;3-2(4,5)1(6)7/h2-8,15-16,21,25H,9-14,17H2,1H3;(H,6,7)
InChIKeyHGEJGIQQYKCPEF-UHFFFAOYSA-N
XLogP5.08
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44523404) is N-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid is CN(Cc1ccccc1)C1CCN(CCc2c[nH]c3ccc(F)cc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HGEJGIQQYKCPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3.C2HF3O2/c1-26(17-18-5-3-2-4-6-18)21-10-13-27(14-11-21)12-9-19-16-25-23-8-7-20(24)15-22(19)23;3-2(4,5)1(6)7/h2-8,15-16,21,25H,9-14,17H2,1H3;(H,6,7).
What are the key properties of N-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
N-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 479.52 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44523404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).