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

C24H37F3N4O3 — CID 69359956

IUPAC1-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1C(C2=CCC(C)(C)CC2)=C(N)C=CC1C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H36N4O.C2HF3O2/c1-22(2)11-7-17(8-12-22)21-18(23)5-6-19(16-9-13-24-14-10-16)26(21)20(27)15-25(3)4;3-2(4,5)1(6)7/h5-7,16,19,24H,8-15,23H2,1-4H3;(H,6,7)
InChIKeyNFNBUQDRQCDFAO-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.25
Rot. Bonds4

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

1-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 69359956) has the molecular formula C24H37F3N4O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid
PubChem CID69359956
Molecular FormulaC24H37F3N4O3
Molecular Weight486.58 g/mol
Exact Mass486.28
IUPAC Name1-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1C(C2=CCC(C)(C)CC2)=C(N)C=CC1C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H36N4O.C2HF3O2/c1-22(2)11-7-17(8-12-22)21-18(23)5-6-19(16-9-13-24-14-10-16)26(21)20(27)15-25(3)4;3-2(4,5)1(6)7/h5-7,16,19,24H,8-15,23H2,1-4H3;(H,6,7)
InChIKeyNFNBUQDRQCDFAO-UHFFFAOYSA-N
XLogP3.25
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid (CID 69359956) is 1-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid is CN(C)CC(=O)N1C(C2=CCC(C)(C)CC2)=C(N)C=CC1C1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NFNBUQDRQCDFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O.C2HF3O2/c1-22(2)11-7-17(8-12-22)21-18(23)5-6-19(16-9-13-24-14-10-16)26(21)20(27)15-25(3)4;3-2(4,5)1(6)7/h5-7,16,19,24H,8-15,23H2,1-4H3;(H,6,7).
What are the key properties of 1-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid?
1-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 486.58 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-piperidin-4-yl-2H-pyridin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69359956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).