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

C29H28F3N3O3 — CID 66652975

IUPACtert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
SMILESCc1ccccc1-c1ccc(-c2nc(-c3cccc(CN(C)C(=O)OC(C)(C)C)c3)no2)cc1C(F)(F)F
InChIInChI=1S/C29H28F3N3O3/c1-18-9-6-7-12-22(18)23-14-13-21(16-24(23)29(30,31)32)26-33-25(34-38-26)20-11-8-10-19(15-20)17-35(5)27(36)37-28(2,3)4/h6-16H,17H2,1-5H3
InChIKeyOXVHRQADRJDMPT-UHFFFAOYSA-N
MW523.56 g/mol
LogP7.76
Rot. Bonds5

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

tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate (PubChem CID 66652975) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
PubChem CID66652975
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Nametert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
SMILESCc1ccccc1-c1ccc(-c2nc(-c3cccc(CN(C)C(=O)OC(C)(C)C)c3)no2)cc1C(F)(F)F
InChIInChI=1S/C29H28F3N3O3/c1-18-9-6-7-12-22(18)23-14-13-21(16-24(23)29(30,31)32)26-33-25(34-38-26)20-11-8-10-19(15-20)17-35(5)27(36)37-28(2,3)4/h6-16H,17H2,1-5H3
InChIKeyOXVHRQADRJDMPT-UHFFFAOYSA-N
XLogP7.76
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate (CID 66652975) is tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate is Cc1ccccc1-c1ccc(-c2nc(-c3cccc(CN(C)C(=O)OC(C)(C)C)c3)no2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate?
The InChIKey is OXVHRQADRJDMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-18-9-6-7-12-22(18)23-14-13-21(16-24(23)29(30,31)32)26-33-25(34-38-26)20-11-8-10-19(15-20)17-35(5)27(36)37-28(2,3)4/h6-16H,17H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate has a molecular weight of 523.56 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 66652975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).