2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid

C24H28F3N3O2 — CID 68500079

IUPAC2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid
SMILESNc1ccc(C2CCN(c3ccccn3)CC2)cc1C1=CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3.C2HF3O2/c23-21-10-9-19(16-20(21)18-6-2-1-3-7-18)17-11-14-25(15-12-17)22-8-4-5-13-24-22;3-2(4,5)1(6)7/h4-6,8-10,13,16-17H,1-3,7,11-12,14-15,23H2;(H,6,7)
InChIKeyHWZBGTXTRHUZHL-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.64
Rot. Bonds3

About 2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid

2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid (PubChem CID 68500079) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid
PubChem CID68500079
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid
SMILESNc1ccc(C2CCN(c3ccccn3)CC2)cc1C1=CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3.C2HF3O2/c23-21-10-9-19(16-20(21)18-6-2-1-3-7-18)17-11-14-25(15-12-17)22-8-4-5-13-24-22;3-2(4,5)1(6)7/h4-6,8-10,13,16-17H,1-3,7,11-12,14-15,23H2;(H,6,7)
InChIKeyHWZBGTXTRHUZHL-UHFFFAOYSA-N
XLogP5.64
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-hydroxyethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;ethane
CID 143447681
1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
CID 68534558
2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 154891896
(3aR,8aR)-N,N-dimethyl-2-pyridin-2-yl-5-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 155835921
(3-pyrazolidin-4-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 133108023
1-(1-pyridin-2-ylpiperidin-4-yl)ethanone
CID 63845661
2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 159694812
(3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 175938419
N-[(2-aminophenyl)methyl]-1-pyridin-2-ylpiperidin-4-amine
CID 66387456
(1-pyridin-2-ylpiperidin-4-yl)methanamine;dihydrochloride
CID 140971287
N-[2-(cyclohexen-1-yl)ethyl]-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 108984169
1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone
CID 137485082

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid (CID 68500079) is 2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid is Nc1ccc(C2CCN(c3ccccn3)CC2)cc1C1=CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid?
The InChIKey is HWZBGTXTRHUZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3.C2HF3O2/c23-21-10-9-19(16-20(21)18-6-2-1-3-7-18)17-11-14-25(15-12-17)22-8-4-5-13-24-22;3-2(4,5)1(6)7/h4-6,8-10,13,16-17H,1-3,7,11-12,14-15,23H2;(H,6,7).
What are the key properties of 2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid?
2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid has a molecular weight of 447.50 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68500079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).