[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole

C26H24Cl2F4N4O3 — CID 172934922

IUPAC[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole
SMILESFc1cccc(C2(F)CC(c3noc(CCl)n3)C2)c1.N/C(=N/OC(=O)CCl)C1CC(F)(c2cccc(F)c2)C1
InChIInChI=1S/C13H13ClF2N2O2.C13H11ClF2N2O/c14-7-11(19)20-18-12(17)8-5-13(16,6-8)9-2-1-3-10(15)4-9;14-7-11-17-12(18-19-11)8-5-13(16,6-8)9-2-1-3-10(15)4-9/h1-4,8H,5-7H2,(H2,17,18);1-4,8H,5-7H2
InChIKeyGNWXYXYVTAHQKH-UHFFFAOYSA-N
MW587.40 g/mol
LogP6.14
Rot. Bonds7

About [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole

[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole (PubChem CID 172934922) has the molecular formula C26H24Cl2F4N4O3 and a molecular weight of 587.40 g/mol. Its IUPAC name is [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole
PubChem CID172934922
Molecular FormulaC26H24Cl2F4N4O3
Molecular Weight587.40 g/mol
Exact Mass586.12
IUPAC Name[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole
SMILESFc1cccc(C2(F)CC(c3noc(CCl)n3)C2)c1.N/C(=N/OC(=O)CCl)C1CC(F)(c2cccc(F)c2)C1
InChIInChI=1S/C13H13ClF2N2O2.C13H11ClF2N2O/c14-7-11(19)20-18-12(17)8-5-13(16,6-8)9-2-1-3-10(15)4-9;14-7-11-17-12(18-19-11)8-5-13(16,6-8)9-2-1-3-10(15)4-9/h1-4,8H,5-7H2,(H2,17,18);1-4,8H,5-7H2
InChIKeyGNWXYXYVTAHQKH-UHFFFAOYSA-N
XLogP6.14
TPSA103.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.40
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate
CID 142422245
ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 159904167
3-[[3-[3-(3-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 142422120
5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole
CID 150029046
3-[[3-[3-(3-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421731
N-tert-butyl-N-ethyl-3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 167949365
3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 142421897
(1S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-(3-fluorophenyl)ethanol
CID 99778217
5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 97057636
2-chloro-N-[1-(3-fluorophenyl)cyclopropyl]acetamide
CID 166403981
3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidine-7-carbonitrile
CID 142422132
1-(3-fluorophenyl)-2-methylcyclopropan-1-ol
CID 79333941

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole?
The IUPAC name of [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole (CID 172934922) is [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole.
What is the SMILES notation for [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole?
The canonical SMILES for [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole is Fc1cccc(C2(F)CC(c3noc(CCl)n3)C2)c1.N/C(=N/OC(=O)CCl)C1CC(F)(c2cccc(F)c2)C1.
What is the InChIKey of [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole?
The InChIKey is GNWXYXYVTAHQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O2.C13H11ClF2N2O/c14-7-11(19)20-18-12(17)8-5-13(16,6-8)9-2-1-3-10(15)4-9;14-7-11-17-12(18-19-11)8-5-13(16,6-8)9-2-1-3-10(15)4-9/h1-4,8H,5-7H2,(H2,17,18);1-4,8H,5-7H2.
What are the key properties of [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole?
[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole has a molecular weight of 587.40 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole is sourced from PubChem (CID 172934922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).