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

C26H30F3N3O3 — CID 68505735

IUPAC1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESNc1ccc(C2CCN(C(=O)Cc3cccnc3)CC2)cc1C1=CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N3O.C2HF3O2/c25-23-9-8-21(16-22(23)20-6-2-1-3-7-20)19-10-13-27(14-11-19)24(28)15-18-5-4-12-26-17-18;3-2(4,5)1(6)7/h4-6,8-9,12,16-17,19H,1-3,7,10-11,13-15,25H2;(H,6,7)
InChIKeyMDDXFEQKVISYBW-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.20
Rot. Bonds4

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

1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 68505735) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID68505735
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESNc1ccc(C2CCN(C(=O)Cc3cccnc3)CC2)cc1C1=CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N3O.C2HF3O2/c25-23-9-8-21(16-22(23)20-6-2-1-3-7-20)19-10-13-27(14-11-19)24(28)15-18-5-4-12-26-17-18;3-2(4,5)1(6)7/h4-6,8-9,12,16-17,19H,1-3,7,10-11,13-15,25H2;(H,6,7)
InChIKeyMDDXFEQKVISYBW-UHFFFAOYSA-N
XLogP5.20
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.20
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-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid (CID 68505735) is 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid is Nc1ccc(C2CCN(C(=O)Cc3cccnc3)CC2)cc1C1=CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MDDXFEQKVISYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O.C2HF3O2/c25-23-9-8-21(16-22(23)20-6-2-1-3-7-20)19-10-13-27(14-11-19)24(28)15-18-5-4-12-26-17-18;3-2(4,5)1(6)7/h4-6,8-9,12,16-17,19H,1-3,7,10-11,13-15,25H2;(H,6,7).
What are the key properties of 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid?
1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 489.54 g/mol, XLogP of 5.20, 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-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68505735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).