3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C22H29F3N4O3 — CID 91324282

IUPAC3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCC(=O)N1CCN(CCC(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H29F3N4O3/c1-17(30)28-13-11-27(12-14-28)8-7-21(31)29-9-5-20(6-10-29)26-32-16-18-3-2-4-19(15-18)22(23,24)25/h2-5,15,26H,6-14,16H2,1H3
InChIKeyOLBYCAHQGMVYIM-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.40
Rot. Bonds7

About 3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 91324282) has the molecular formula C22H29F3N4O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID91324282
Molecular FormulaC22H29F3N4O3
Molecular Weight454.49 g/mol
Exact Mass454.22
IUPAC Name3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCC(=O)N1CCN(CCC(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H29F3N4O3/c1-17(30)28-13-11-27(12-14-28)8-7-21(31)29-9-5-20(6-10-29)26-32-16-18-3-2-4-19(15-18)22(23,24)25/h2-5,15,26H,6-14,16H2,1H3
InChIKeyOLBYCAHQGMVYIM-UHFFFAOYSA-N
XLogP2.40
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-Acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one
CID 57992799
3-(4-Methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one
CID 57992980
3-(4-Methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride
CID 87661242
3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90690401
(3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 90695883
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 90754322
3-(2-hydroxyethylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90851214
2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 90874551
2-piperidin-1-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 90930372
3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90971763
(2S)-2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 90988977
3-(3-hydroxypropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91002532

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 91324282) is 3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is CC(=O)N1CCN(CCC(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is OLBYCAHQGMVYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O3/c1-17(30)28-13-11-27(12-14-28)8-7-21(31)29-9-5-20(6-10-29)26-32-16-18-3-2-4-19(15-18)22(23,24)25/h2-5,15,26H,6-14,16H2,1H3.
What are the key properties of 3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 454.49 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 91324282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).