5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole

C18H9ClF4N4O2 — CID 2742641

IUPAC5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole
SMILESCc1onc(-c2c(F)cccc2Cl)c1-c1nc(-c2ccc(C(F)(F)F)cn2)no1
InChIInChI=1S/C18H9ClF4N4O2/c1-8-13(15(26-28-8)14-10(19)3-2-4-11(14)20)17-25-16(27-29-17)12-6-5-9(7-24-12)18(21,22)23/h2-7H,1H3
InChIKeyYSHVAGUKEDMJEE-UHFFFAOYSA-N
MW424.74 g/mol
LogP5.57
Rot. Bonds3

About 5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole

5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole (PubChem CID 2742641) has the molecular formula C18H9ClF4N4O2 and a molecular weight of 424.74 g/mol. Its IUPAC name is 5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole
PubChem CID2742641
Molecular FormulaC18H9ClF4N4O2
Molecular Weight424.74 g/mol
Exact Mass424.04
IUPAC Name5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole
SMILESCc1onc(-c2c(F)cccc2Cl)c1-c1nc(-c2ccc(C(F)(F)F)cn2)no1
InChIInChI=1S/C18H9ClF4N4O2/c1-8-13(15(26-28-8)14-10(19)3-2-4-11(14)20)17-25-16(27-29-17)12-6-5-9(7-24-12)18(21,22)23/h2-7H,1H3
InChIKeyYSHVAGUKEDMJEE-UHFFFAOYSA-N
XLogP5.57
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.74
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole (CID 2742641) is 5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole is Cc1onc(-c2c(F)cccc2Cl)c1-c1nc(-c2ccc(C(F)(F)F)cn2)no1.
What is the InChIKey of 5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is YSHVAGUKEDMJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF4N4O2/c1-8-13(15(26-28-8)14-10(19)3-2-4-11(14)20)17-25-16(27-29-17)12-6-5-9(7-24-12)18(21,22)23/h2-7H,1H3.
What are the key properties of 5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole?
5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 424.74 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2742641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).