1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid

C24H35F3N4O3 — CID 68504798

IUPAC1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1CCC(c2ccc(N)c(C3=CCC(C)(C)CC3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H34N4O.C2HF3O2/c1-22(2)11-7-17(8-12-22)21-18(23)5-6-19(24-21)16-9-13-26(14-10-16)20(27)15-25(3)4;3-2(4,5)1(6)7/h5-7,16H,8-15,23H2,1-4H3;(H,6,7)
InChIKeyPPFHNDLIIBTERG-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.16
Rot. Bonds4

About 1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid

1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 68504798) has the molecular formula C24H35F3N4O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid
PubChem CID68504798
Molecular FormulaC24H35F3N4O3
Molecular Weight484.56 g/mol
Exact Mass484.27
IUPAC Name1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1CCC(c2ccc(N)c(C3=CCC(C)(C)CC3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H34N4O.C2HF3O2/c1-22(2)11-7-17(8-12-22)21-18(23)5-6-19(24-21)16-9-13-26(14-10-16)20(27)15-25(3)4;3-2(4,5)1(6)7/h5-7,16H,8-15,23H2,1-4H3;(H,6,7)
InChIKeyPPFHNDLIIBTERG-UHFFFAOYSA-N
XLogP4.16
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid (CID 68504798) is 1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]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)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PPFHNDLIIBTERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O.C2HF3O2/c1-22(2)11-7-17(8-12-22)21-18(23)5-6-19(24-21)16-9-13-26(14-10-16)20(27)15-25(3)4;3-2(4,5)1(6)7/h5-7,16H,8-15,23H2,1-4H3;(H,6,7).
What are the key properties of 1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid?
1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 484.56 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68504798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).