4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C20H21F3N4O5 — CID 87578648

IUPAC4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESC/C(=N/Oc1ncnc(OC2CCN(C(=O)O)CC2)c1C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O5/c1-12-17(30-15-7-9-27(10-8-15)19(28)29)24-11-25-18(12)32-26-13(2)14-3-5-16(6-4-14)31-20(21,22)23/h3-6,11,15H,7-10H2,1-2H3,(H,28,29)/b26-13-
InChIKeyAKYBEEORAYLVOF-ZMFRSBBQSA-N
MW454.41 g/mol
LogP4.01
Rot. Bonds6

About 4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid

4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 87578648) has the molecular formula C20H21F3N4O5 and a molecular weight of 454.41 g/mol. Its IUPAC name is 4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID87578648
Molecular FormulaC20H21F3N4O5
Molecular Weight454.41 g/mol
Exact Mass454.15
IUPAC Name4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESC/C(=N/Oc1ncnc(OC2CCN(C(=O)O)CC2)c1C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O5/c1-12-17(30-15-7-9-27(10-8-15)19(28)29)24-11-25-18(12)32-26-13(2)14-3-5-16(6-4-14)31-20(21,22)23/h3-6,11,15H,7-10H2,1-2H3,(H,28,29)/b26-13-
InChIKeyAKYBEEORAYLVOF-ZMFRSBBQSA-N
XLogP4.01
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid with MolForge

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Related Compounds

N-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-1-[4-(trifluoromethoxy)phenyl]ethanimine
CID 87578602
4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87578968
(Z)-N-[5-methyl-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-1-[4-(trifluoromethoxy)phenyl]ethanimine
CID 46847477
1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine
CID 74975100
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one
CID 59856727
[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]carbamic acid
CID 67529467
4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141175577
4-[[4-(trifluoromethoxy)phenoxy]methyl]piperidine-1-carboxylic acid
CID 139832833
cyclopropyl-[(3S)-3-[9-ethyl-8-[4-(trifluoromethoxy)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166861
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 129356131
4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779490
4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 66896012

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 87578648) is 4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid is C/C(=N/Oc1ncnc(OC2CCN(C(=O)O)CC2)c1C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is AKYBEEORAYLVOF-ZMFRSBBQSA-N. The full InChI is InChI=1S/C20H21F3N4O5/c1-12-17(30-15-7-9-27(10-8-15)19(28)29)24-11-25-18(12)32-26-13(2)14-3-5-16(6-4-14)31-20(21,22)23/h3-6,11,15H,7-10H2,1-2H3,(H,28,29)/b26-13-.
What are the key properties of 4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 454.41 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-6-[(Z)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 87578648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).