[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate

C22H20F4N2O3 — CID 58378614

IUPAC[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)ON=C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F4N2O3/c23-18-6-4-15(5-7-18)14-21(30)31-27-19-8-10-28(11-9-19)20(29)13-16-2-1-3-17(12-16)22(24,25)26/h1-7,12H,8-11,13-14H2
InChIKeyJFMFVGIIMDNJID-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.15
Rot. Bonds5

About [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate

[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate (PubChem CID 58378614) has the molecular formula C22H20F4N2O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate
PubChem CID58378614
Molecular FormulaC22H20F4N2O3
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)ON=C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F4N2O3/c23-18-6-4-15(5-7-18)14-21(30)31-27-19-8-10-28(11-9-19)20(29)13-16-2-1-3-17(12-16)22(24,25)26/h1-7,12H,8-11,13-14H2
InChIKeyJFMFVGIIMDNJID-UHFFFAOYSA-N
XLogP4.15
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] N-(4-fluorophenyl)carbamate
CID 87367729
1-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 21390568
1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]but-3-en-1-one
CID 86636704
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-[(3S)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 97259620
1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 91632710
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2597909
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 8871575
1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 86859832
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride
CID 87660268
4-(2-phenoxyethyl)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,4-diazepan-5-one
CID 26397281

Frequently Asked Questions

What is the IUPAC name of [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate?
The IUPAC name of [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate (CID 58378614) is [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate is O=C(Cc1ccc(F)cc1)ON=C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate?
The InChIKey is JFMFVGIIMDNJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O3/c23-18-6-4-15(5-7-18)14-21(30)31-27-19-8-10-28(11-9-19)20(29)13-16-2-1-3-17(12-16)22(24,25)26/h1-7,12H,8-11,13-14H2.
What are the key properties of [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate?
[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate has a molecular weight of 436.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-ylidene]amino] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 58378614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).