1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone

C25H28F3N3O3 — CID 72694922

IUPAC1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone
SMILESCN1CCN(C(=O)COc2ccc3c(c2)CCC/C3=N\OCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H28F3N3O3/c1-30-11-13-31(14-12-30)24(32)17-33-21-9-10-22-19(15-21)3-2-4-23(22)29-34-16-18-5-7-20(8-6-18)25(26,27)28/h5-10,15H,2-4,11-14,16-17H2,1H3/b29-23+
InChIKeyLSFAVCIPRYCPQV-BYNJWEBRSA-N
MW475.51 g/mol
LogP4.12
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone

1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone (PubChem CID 72694922) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone
PubChem CID72694922
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone
SMILESCN1CCN(C(=O)COc2ccc3c(c2)CCC/C3=N\OCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H28F3N3O3/c1-30-11-13-31(14-12-30)24(32)17-33-21-9-10-22-19(15-21)3-2-4-23(22)29-34-16-18-5-7-20(8-6-18)25(26,27)28/h5-10,15H,2-4,11-14,16-17H2,1H3/b29-23+
InChIKeyLSFAVCIPRYCPQV-BYNJWEBRSA-N
XLogP4.12
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol
CID 164906069
7-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 172880259
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
CID 90021079
1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone
CID 90021177
2-[[(5Z)-5-[(4-chlorophenyl)methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 88921333
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethanone
CID 18152944
2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 28744964
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125
1-(4-hydroxypiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 110895179
2-[3-(hydroxymethyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 28561862
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 9180941

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone (CID 72694922) is 1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone is CN1CCN(C(=O)COc2ccc3c(c2)CCC/C3=N\OCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone?
The InChIKey is LSFAVCIPRYCPQV-BYNJWEBRSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-30-11-13-31(14-12-30)24(32)17-33-21-9-10-22-19(15-21)3-2-4-23(22)29-34-16-18-5-7-20(8-6-18)25(26,27)28/h5-10,15H,2-4,11-14,16-17H2,1H3/b29-23+.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone?
1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone has a molecular weight of 475.51 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone is sourced from PubChem (CID 72694922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).