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

C22H31F3N4O3 — CID 91193086

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(CCO)CC1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H31F3N4O3/c23-22(24,25)19-3-1-2-18(16-19)17-32-26-20-4-8-29(9-5-20)21(31)6-7-27-10-12-28(13-11-27)14-15-30/h1-4,16,26,30H,5-15,17H2
InChIKeyXOVIGTQTYPGEHF-UHFFFAOYSA-N
MW456.51 g/mol
LogP1.84
Rot. Bonds9

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

3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 91193086) has the molecular formula C22H31F3N4O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID91193086
Molecular FormulaC22H31F3N4O3
Molecular Weight456.51 g/mol
Exact Mass456.23
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(CCO)CC1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H31F3N4O3/c23-22(24,25)19-3-1-2-18(16-19)17-32-26-20-4-8-29(9-5-20)21(31)6-7-27-10-12-28(13-11-27)14-15-30/h1-4,16,26,30H,5-15,17H2
InChIKeyXOVIGTQTYPGEHF-UHFFFAOYSA-N
XLogP1.84
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Hydroxyethylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one
CID 57992602
3-[4-(2-Hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one
CID 57992797
3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90690401
3-(2-hydroxyethylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90851214
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-[(4-hydroxycyclohexyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90989768
3-(3-hydroxypropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91002532
3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91031036
2-(2,2,2-trifluoroethylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 91073384
3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91086487

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 91193086) is 3-[4-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is O=C(CCN1CCN(CCO)CC1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is XOVIGTQTYPGEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O3/c23-22(24,25)19-3-1-2-18(16-19)17-32-26-20-4-8-29(9-5-20)21(31)6-7-27-10-12-28(13-11-27)14-15-30/h1-4,16,26,30H,5-15,17H2.
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 456.51 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 91193086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).