tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate

C25H24F4N4O4 — CID 126544327

IUPACtert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccc(F)c2)C1
InChIInChI=1S/C25H24F4N4O4/c1-25(2,3)37-24(35)32-11-16(12-32)23(34)33(18-6-4-5-17(26)10-18)13-15-8-7-14(9-19(15)27)21-30-31-22(36-21)20(28)29/h4-10,16,20H,11-13H2,1-3H3
InChIKeyWAGDTNHTXLRZHW-UHFFFAOYSA-N
MW520.48 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate (PubChem CID 126544327) has the molecular formula C25H24F4N4O4 and a molecular weight of 520.48 g/mol. Its IUPAC name is tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate
PubChem CID126544327
Molecular FormulaC25H24F4N4O4
Molecular Weight520.48 g/mol
Exact Mass520.17
IUPAC Nametert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccc(F)c2)C1
InChIInChI=1S/C25H24F4N4O4/c1-25(2,3)37-24(35)32-11-16(12-32)23(34)33(18-6-4-5-17(26)10-18)13-15-8-7-14(9-19(15)27)21-30-31-22(36-21)20(28)29/h4-10,16,20H,11-13H2,1-3H3
InChIKeyWAGDTNHTXLRZHW-UHFFFAOYSA-N
XLogP5.35
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide
CID 134568623
tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-(3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 156840573
tert-butyl 5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3,4-difluorophenyl)carbamothioyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 165402460
[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate
CID 175846192
N-[[2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-N-(3-fluorophenyl)-1-propylazetidine-3-carboxamide
CID 134568609
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 140894919
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide
CID 126507804
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-(3-phenylphenyl)piperazine-1-carboxamide
CID 140894014
CID 171831968
CID 171831968
methyl 3-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]azetidine-1-carboxylate
CID 156840620
1-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylazetidine-3-carboxamide
CID 126544289

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate (CID 126544327) is tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccc(F)c2)C1.
What is the InChIKey of tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate?
The InChIKey is WAGDTNHTXLRZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O4/c1-25(2,3)37-24(35)32-11-16(12-32)23(34)33(18-6-4-5-17(26)10-18)13-15-8-7-14(9-19(15)27)21-30-31-22(36-21)20(28)29/h4-10,16,20H,11-13H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate has a molecular weight of 520.48 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 126544327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).