N-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide

C13H11ClF3N3O2 — CID 84594036

IUPACN-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide
SMILESCc1nc(C(NC(=O)CC(F)(F)F)c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H11ClF3N3O2/c1-7-18-12(20-22-7)11(8-2-4-9(14)5-3-8)19-10(21)6-13(15,16)17/h2-5,11H,6H2,1H3,(H,19,21)
InChIKeyBLQSCDZSHDTUBQ-UHFFFAOYSA-N
MW333.70 g/mol
LogP3.19
Rot. Bonds4

About N-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide

N-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide (PubChem CID 84594036) has the molecular formula C13H11ClF3N3O2 and a molecular weight of 333.70 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide
PubChem CID84594036
Molecular FormulaC13H11ClF3N3O2
Molecular Weight333.70 g/mol
Exact Mass333.05
IUPAC NameN-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide
SMILESCc1nc(C(NC(=O)CC(F)(F)F)c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H11ClF3N3O2/c1-7-18-12(20-22-7)11(8-2-4-9(14)5-3-8)19-10(21)6-13(15,16)17/h2-5,11H,6H2,1H3,(H,19,21)
InChIKeyBLQSCDZSHDTUBQ-UHFFFAOYSA-N
XLogP3.19
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide (CID 84594036) is N-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide is Cc1nc(C(NC(=O)CC(F)(F)F)c2ccc(Cl)cc2)no1.
What is the InChIKey of N-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide?
The InChIKey is BLQSCDZSHDTUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O2/c1-7-18-12(20-22-7)11(8-2-4-9(14)5-3-8)19-10(21)6-13(15,16)17/h2-5,11H,6H2,1H3,(H,19,21).
What are the key properties of N-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide?
N-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide has a molecular weight of 333.70 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 84594036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).