N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide

C21H19ClF3N3O3 — CID 71663307

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide
SMILESCC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3N3O3/c1-13(2)28(11-18-26-20(27-31-18)14-3-7-16(22)8-4-14)19(29)12-30-17-9-5-15(6-10-17)21(23,24)25/h3-10,13H,11-12H2,1-2H3
InChIKeyXCXBADOBIMMLLE-UHFFFAOYSA-N
MW453.85 g/mol
LogP5.22
Rot. Bonds7

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide (PubChem CID 71663307) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide
PubChem CID71663307
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide
SMILESCC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3N3O3/c1-13(2)28(11-18-26-20(27-31-18)14-3-7-16(22)8-4-14)19(29)12-30-17-9-5-15(6-10-17)21(23,24)25/h3-10,13H,11-12H2,1-2H3
InChIKeyXCXBADOBIMMLLE-UHFFFAOYSA-N
XLogP5.22
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.85
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide (CID 71663307) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide is CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide?
The InChIKey is XCXBADOBIMMLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c1-13(2)28(11-18-26-20(27-31-18)14-3-7-16(22)8-4-14)19(29)12-30-17-9-5-15(6-10-17)21(23,24)25/h3-10,13H,11-12H2,1-2H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 453.85 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 71663307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).