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

C22H23F2N3O4 — CID 162722033

IUPACtert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;formaldehyde
SMILESC=O.Cc1cc(F)c(Cc2noc(-c3cccc(NC(=O)OC(C)(C)C)c3)n2)c(F)c1
InChIInChI=1S/C21H21F2N3O3.CH2O/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;1-2/h5-10H,11H2,1-4H3,(H,24,27);1H2
InChIKeyOJBKHHHFGRZYFC-UHFFFAOYSA-N
MW431.44 g/mol
LogP5.08
Rot. Bonds4

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

tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;formaldehyde (PubChem CID 162722033) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 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;formaldehyde.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;formaldehyde
PubChem CID162722033
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Nametert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;formaldehyde
SMILESC=O.Cc1cc(F)c(Cc2noc(-c3cccc(NC(=O)OC(C)(C)C)c3)n2)c(F)c1
InChIInChI=1S/C21H21F2N3O3.CH2O/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;1-2/h5-10H,11H2,1-4H3,(H,24,27);1H2
InChIKeyOJBKHHHFGRZYFC-UHFFFAOYSA-N
XLogP5.08
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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;formaldehyde?
The IUPAC name of tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;formaldehyde (CID 162722033) is tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;formaldehyde.
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;formaldehyde?
The canonical SMILES for tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;formaldehyde is C=O.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;formaldehyde?
The InChIKey is OJBKHHHFGRZYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3.CH2O/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;1-2/h5-10H,11H2,1-4H3,(H,24,27);1H2.
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;formaldehyde?
tert-butyl N-[3-[3-[(2,6-difluoro-4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;formaldehyde has a molecular weight of 431.44 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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;formaldehyde is sourced from PubChem (CID 162722033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).