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

C27H26F2N4O4 — CID 58537219

IUPACtert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)F)n3)cc2)C1
InChIInChI=1S/C27H26F2N4O4/c1-27(2,3)35-26(34)19-14-33(15-19)13-16-9-11-18(12-10-16)24-30-25(37-32-24)22-20(23(28)29)21(31-36-22)17-7-5-4-6-8-17/h4-12,19,23H,13-15H2,1-3H3
InChIKeyPUIOWHZDUJQVTM-UHFFFAOYSA-N
MW508.53 g/mol
LogP5.77
Rot. Bonds7

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

tert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate (PubChem CID 58537219) has the molecular formula C27H26F2N4O4 and a molecular weight of 508.53 g/mol. Its IUPAC name is tert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
PubChem CID58537219
Molecular FormulaC27H26F2N4O4
Molecular Weight508.53 g/mol
Exact Mass508.19
IUPAC Nametert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)F)n3)cc2)C1
InChIInChI=1S/C27H26F2N4O4/c1-27(2,3)35-26(34)19-14-33(15-19)13-16-9-11-18(12-10-16)24-30-25(37-32-24)22-20(23(28)29)21(31-36-22)17-7-5-4-6-8-17/h4-12,19,23H,13-15H2,1-3H3
InChIKeyPUIOWHZDUJQVTM-UHFFFAOYSA-N
XLogP5.77
TPSA94.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate with MolForge

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Related Compounds

1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846907
tert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
CID 58537217
1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846904
1-[[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846820
tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
CID 91303662
tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
CID 90356322
1-[[4-[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 10430548
1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 140570713
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
ethyl 1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylate
CID 66955457
tert-butyl N-[2-[[(2R)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]ethyl]carbamate
CID 123831835
ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate
CID 91402291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of tert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate (CID 58537219) is tert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate is CC(C)(C)OC(=O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)F)n3)cc2)C1.
What is the InChIKey of tert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?
The InChIKey is PUIOWHZDUJQVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O4/c1-27(2,3)35-26(34)19-14-33(15-19)13-16-9-11-18(12-10-16)24-30-25(37-32-24)22-20(23(28)29)21(31-36-22)17-7-5-4-6-8-17/h4-12,19,23H,13-15H2,1-3H3.
What are the key properties of tert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?
tert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 508.53 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 58537219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).