2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid

C18H23F2N3O3 — CID 141306037

IUPAC2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(F)c(N2CCC(=NOC3CCNCC3)CC2)cc1F
InChIInChI=1S/C18H23F2N3O3/c19-15-11-17(16(20)9-12(15)10-18(24)25)23-7-3-13(4-8-23)22-26-14-1-5-21-6-2-14/h9,11,14,21H,1-8,10H2,(H,24,25)
InChIKeyFUGSFKZEISQRKI-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.32
Rot. Bonds5

About 2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid

2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid (PubChem CID 141306037) has the molecular formula C18H23F2N3O3 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid
PubChem CID141306037
Molecular FormulaC18H23F2N3O3
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(F)c(N2CCC(=NOC3CCNCC3)CC2)cc1F
InChIInChI=1S/C18H23F2N3O3/c19-15-11-17(16(20)9-12(15)10-18(24)25)23-7-3-13(4-8-23)22-26-14-1-5-21-6-2-14/h9,11,14,21H,1-8,10H2,(H,24,25)
InChIKeyFUGSFKZEISQRKI-UHFFFAOYSA-N
XLogP2.32
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
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

propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 87350040
propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 76764749
molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 159205040
1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine
CID 86655029
[4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone
CID 58333439
(2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol
CID 70652891
N-(1-methylpiperidin-4-yl)oxypiperidin-4-imine
CID 58333613
9-cyclopropyl-6-fluoro-7-(4-methoxyiminopiperidin-1-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 11589452
1-(5-ethyl-2-fluoro-4-methylphenyl)piperazine
CID 155722191
6-fluoro-1-(fluoromethyl)-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 10713991
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid (CID 141306037) is 2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid is O=C(O)Cc1cc(F)c(N2CCC(=NOC3CCNCC3)CC2)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid?
The InChIKey is FUGSFKZEISQRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O3/c19-15-11-17(16(20)9-12(15)10-18(24)25)23-7-3-13(4-8-23)22-26-14-1-5-21-6-2-14/h9,11,14,21H,1-8,10H2,(H,24,25).
What are the key properties of 2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid?
2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid has a molecular weight of 367.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid is sourced from PubChem (CID 141306037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).