[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate

C21H16F4N4O4 — CID 175846192

IUPAC[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate
SMILESO=C(OC(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1)N1CC(F)C1
InChIInChI=1S/C21H16F4N4O4/c22-14-10-28(11-14)20(30)33-21(31)29(15-4-2-1-3-5-15)9-13-7-6-12(8-16(13)23)18-26-27-19(32-18)17(24)25/h1-8,14,17H,9-11H2
InChIKeyDBXAPVLNTAAYDP-UHFFFAOYSA-N
MW464.38 g/mol
LogP4.73
Rot. Bonds5

About [[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate

[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate (PubChem CID 175846192) has the molecular formula C21H16F4N4O4 and a molecular weight of 464.38 g/mol. Its IUPAC name is [[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Name[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate
PubChem CID175846192
Molecular FormulaC21H16F4N4O4
Molecular Weight464.38 g/mol
Exact Mass464.11
IUPAC Name[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate
SMILESO=C(OC(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1)N1CC(F)C1
InChIInChI=1S/C21H16F4N4O4/c22-14-10-28(11-14)20(30)33-21(31)29(15-4-2-1-3-5-15)9-13-7-6-12(8-16(13)23)18-26-27-19(32-18)17(24)25/h1-8,14,17H,9-11H2
InChIKeyDBXAPVLNTAAYDP-UHFFFAOYSA-N
XLogP4.73
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide
CID 140894217
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide
CID 171513953
tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride
CID 157408286
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-fluoropyrrolidine-1-carboxamide
CID 140894002
tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate
CID 126544327
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethyl-4-fluoro-N-phenylpiperidine-4-carboxamide
CID 156891786
3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea
CID 140894641
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylhydroxylamine
CID 126545799
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-(3-phenylphenyl)piperazine-1-carboxamide
CID 140894014
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-formylimino-N-phenyl-1,4-thiazinane-4-carboxamide;methoxymethane
CID 171513894
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 140894919
CID 171831968
CID 171831968

Frequently Asked Questions

What is the IUPAC name of [[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate?
The IUPAC name of [[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate (CID 175846192) is [[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for [[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate?
The canonical SMILES for [[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate is O=C(OC(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1)N1CC(F)C1.
What is the InChIKey of [[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate?
The InChIKey is DBXAPVLNTAAYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O4/c22-14-10-28(11-14)20(30)33-21(31)29(15-4-2-1-3-5-15)9-13-7-6-12(8-16(13)23)18-26-27-19(32-18)17(24)25/h1-8,14,17H,9-11H2.
What are the key properties of [[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate?
[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate has a molecular weight of 464.38 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 175846192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).