1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid

C25H36F3N3O3 — CID 68537514

IUPAC1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1CCC(c2ccc(N)c(C3=CCC(C)(C)CC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H35N3O.C2HF3O2/c1-23(2)11-7-18(8-12-23)20-15-19(5-6-21(20)24)17-9-13-26(14-10-17)22(27)16-25(3)4;3-2(4,5)1(6)7/h5-7,15,17H,8-14,16,24H2,1-4H3;(H,6,7)
InChIKeyQAFFPUVKGJKSNK-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.76
Rot. Bonds4

About 1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid

1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 68537514) has the molecular formula C25H36F3N3O3 and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid
PubChem CID68537514
Molecular FormulaC25H36F3N3O3
Molecular Weight483.58 g/mol
Exact Mass483.27
IUPAC Name1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1CCC(c2ccc(N)c(C3=CCC(C)(C)CC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H35N3O.C2HF3O2/c1-23(2)11-7-18(8-12-23)20-15-19(5-6-21(20)24)17-9-13-26(14-10-17)22(27)16-25(3)4;3-2(4,5)1(6)7/h5-7,15,17H,8-14,16,24H2,1-4H3;(H,6,7)
InChIKeyQAFFPUVKGJKSNK-UHFFFAOYSA-N
XLogP4.76
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid (CID 68537514) is 1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid is CN(C)CC(=O)N1CCC(c2ccc(N)c(C3=CCC(C)(C)CC3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QAFFPUVKGJKSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O.C2HF3O2/c1-23(2)11-7-18(8-12-23)20-15-19(5-6-21(20)24)17-9-13-26(14-10-17)22(27)16-25(3)4;3-2(4,5)1(6)7/h5-7,15,17H,8-14,16,24H2,1-4H3;(H,6,7).
What are the key properties of 1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid?
1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 483.58 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68537514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).