1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate

C17H17ClF3N3O6S — CID 135148937

IUPAC1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate
SMILESCCOC(=O)OC(C)N(C(=O)c1ccc(C(F)(F)F)c(S(C)=O)c1Cl)c1nnc(C)o1
InChIInChI=1S/C17H17ClF3N3O6S/c1-5-28-16(26)30-9(3)24(15-23-22-8(2)29-15)14(25)10-6-7-11(17(19,20)21)13(12(10)18)31(4)27/h6-7,9H,5H2,1-4H3
InChIKeyCUSQMGPVTTXAAY-UHFFFAOYSA-N
MW483.85 g/mol
LogP3.95
Rot. Bonds6

About 1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate

1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate (PubChem CID 135148937) has the molecular formula C17H17ClF3N3O6S and a molecular weight of 483.85 g/mol. Its IUPAC name is 1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate.

Molecular Properties

Compound Name1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate
PubChem CID135148937
Molecular FormulaC17H17ClF3N3O6S
Molecular Weight483.85 g/mol
Exact Mass483.05
IUPAC Name1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate
SMILESCCOC(=O)OC(C)N(C(=O)c1ccc(C(F)(F)F)c(S(C)=O)c1Cl)c1nnc(C)o1
InChIInChI=1S/C17H17ClF3N3O6S/c1-5-28-16(26)30-9(3)24(15-23-22-8(2)29-15)14(25)10-6-7-11(17(19,20)21)13(12(10)18)31(4)27/h6-7,9H,5H2,1-4H3
InChIKeyCUSQMGPVTTXAAY-UHFFFAOYSA-N
XLogP3.95
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate?
The IUPAC name of 1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate (CID 135148937) is 1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate.
What is the SMILES notation for 1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate?
The canonical SMILES for 1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate is CCOC(=O)OC(C)N(C(=O)c1ccc(C(F)(F)F)c(S(C)=O)c1Cl)c1nnc(C)o1.
What is the InChIKey of 1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate?
The InChIKey is CUSQMGPVTTXAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O6S/c1-5-28-16(26)30-9(3)24(15-23-22-8(2)29-15)14(25)10-6-7-11(17(19,20)21)13(12(10)18)31(4)27/h6-7,9H,5H2,1-4H3.
What are the key properties of 1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate?
1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate has a molecular weight of 483.85 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl ethyl carbonate is sourced from PubChem (CID 135148937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).