5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid

C17H16F3N3O3 — CID 71450832

IUPAC5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
SMILESO=C(O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1ccncn1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)13-5-3-4-12(10-13)16(14-7-8-21-11-22-14)23-26-9-2-1-6-15(24)25/h3-5,7-8,10-11H,1-2,6,9H2,(H,24,25)/b23-16+
InChIKeyGIMOAGBJOBZXRF-XQNSMLJCSA-N
MW367.33 g/mol
LogP3.52
Rot. Bonds8

About 5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid

5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid (PubChem CID 71450832) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid.

Molecular Properties

Compound Name5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
PubChem CID71450832
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
SMILESO=C(O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1ccncn1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)13-5-3-4-12(10-13)16(14-7-8-21-11-22-14)23-26-9-2-1-6-15(24)25/h3-5,7-8,10-11H,1-2,6,9H2,(H,24,25)/b23-16+
InChIKeyGIMOAGBJOBZXRF-XQNSMLJCSA-N
XLogP3.52
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ridogrel
CID 5362391
5-[(Z)-[pyrimidin-5-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
CID 10384315
Ridogrel,5-pyrimidinyl-M-trifluoromethylphenyl-V
CID 44353169
5-[(E)-(1-cyclohexyl-2-imidazol-1-yl-3-pyridin-2-ylpropylidene)amino]oxypentanoic acid
CID 9978202
5-[1-Phenyl-1-pyrimidin-5-yl-meth-(E)-ylideneaminooxy]-pentanoic acid
CID 10637871
5-({(Z)-[Phenyl(pyrimidin-5-yl)methylidene]amino}oxy)pentanoic acid
CID 10756559
4-[3-(Trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid
CID 134151332
Ridogrel,4-pyrimidinyl-M-trifluoromethylphenyl-V
CID 23276770
3-[4-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297226
3-[3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297227
3-[3-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 118307508
2-[3-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid
CID 118307518

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid?
The IUPAC name of 5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid (CID 71450832) is 5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid.
What is the SMILES notation for 5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid?
The canonical SMILES for 5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid is O=C(O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1ccncn1.
What is the InChIKey of 5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid?
The InChIKey is GIMOAGBJOBZXRF-XQNSMLJCSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-17(19,20)13-5-3-4-12(10-13)16(14-7-8-21-11-22-14)23-26-9-2-1-6-15(24)25/h3-5,7-8,10-11H,1-2,6,9H2,(H,24,25)/b23-16+.
What are the key properties of 5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid?
5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid has a molecular weight of 367.33 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid is sourced from PubChem (CID 71450832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).