3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

C22H28F3N3O2 — CID 68500528

IUPAC3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESN#CCCN1CCC(c2ccc(N)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3.C2HF3O2/c21-11-4-12-23-13-9-16(10-14-23)18-7-8-20(22)19(15-18)17-5-2-1-3-6-17;3-2(4,5)1(6)7/h5,7-8,15-16H,1-4,6,9-10,12-14,22H2;(H,6,7)
InChIKeyJYLKLUGGHJZLOX-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.95
Rot. Bonds4

About 3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 68500528) has the molecular formula C22H28F3N3O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
PubChem CID68500528
Molecular FormulaC22H28F3N3O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Name3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESN#CCCN1CCC(c2ccc(N)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3.C2HF3O2/c21-11-4-12-23-13-9-16(10-14-23)18-7-8-20(22)19(15-18)17-5-2-1-3-6-17;3-2(4,5)1(6)7/h5,7-8,15-16H,1-4,6,9-10,12-14,22H2;(H,6,7)
InChIKeyJYLKLUGGHJZLOX-UHFFFAOYSA-N
XLogP4.95
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;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 3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (CID 68500528) is 3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is N#CCCN1CCC(c2ccc(N)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The InChIKey is JYLKLUGGHJZLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3.C2HF3O2/c21-11-4-12-23-13-9-16(10-14-23)18-7-8-20(22)19(15-18)17-5-2-1-3-6-17;3-2(4,5)1(6)7/h5,7-8,15-16H,1-4,6,9-10,12-14,22H2;(H,6,7).
What are the key properties of 3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 423.48 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68500528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).