tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate

C21H21F2N3O3 — CID 162722034

IUPACtert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate
SMILESCc1cc(F)c(Cc2noc(-c3cccc(NC(=O)OC(C)(C)C)c3)n2)c(F)c1
InChIInChI=1S/C21H21F2N3O3/c1-12-8-16(22)15(17(23)9-12)11-18-25-19(29-26-18)13-6-5-7-14(10-13)24-20(27)28-21(2,3)4/h5-10H,11H2,1-4H3,(H,24,27)
InChIKeyAYOCVJBCCOZZLY-UHFFFAOYSA-N
MW401.41 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate

tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate (PubChem CID 162722034) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate
PubChem CID162722034
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Nametert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate
SMILESCc1cc(F)c(Cc2noc(-c3cccc(NC(=O)OC(C)(C)C)c3)n2)c(F)c1
InChIInChI=1S/C21H21F2N3O3/c1-12-8-16(22)15(17(23)9-12)11-18-25-19(29-26-18)13-6-5-7-14(10-13)24-20(27)28-21(2,3)4/h5-10H,11H2,1-4H3,(H,24,27)
InChIKeyAYOCVJBCCOZZLY-UHFFFAOYSA-N
XLogP5.26
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.41
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;formaldehyde
CID 162722033
tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane
CID 162722736
tert-butyl N-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 67026126
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2-oxazole-5-carboxylic acid
CID 117489516
tert-butyl N-[3-(3-fluoro-4-hydroxyphenyl)phenyl]carbamate
CID 53219774
tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
CID 101394554
tert-butyl N-[3-(3-fluoro-5-hydroxyphenyl)phenyl]carbamate
CID 53219777
phenyl N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 110418385
benzyl N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 110643709
N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylbenzamide
CID 46266995
N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53013476
tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate (CID 162722034) is tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate is Cc1cc(F)c(Cc2noc(-c3cccc(NC(=O)OC(C)(C)C)c3)n2)c(F)c1.
What is the InChIKey of tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate?
The InChIKey is AYOCVJBCCOZZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-12-8-16(22)15(17(23)9-12)11-18-25-19(29-26-18)13-6-5-7-14(10-13)24-20(27)28-21(2,3)4/h5-10H,11H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate?
tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate has a molecular weight of 401.41 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 162722034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).