5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole

C26H19F4N5O3 — CID 177181284

IUPAC5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2cc(F)ccc2-c2nc(-c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)no2)c(OC)n1
InChIInChI=1S/C26H19F4N5O3/c1-35-13-20(26(28,29)30)31-23(35)15-6-4-14(5-7-15)22-33-25(38-34-22)18-9-8-16(27)12-19(18)17-10-11-21(36-2)32-24(17)37-3/h4-13H,1-3H3
InChIKeyNPRBATMQPFUBFF-UHFFFAOYSA-N
MW525.46 g/mol
LogP6.04
Rot. Bonds6

About 5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole

5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole (PubChem CID 177181284) has the molecular formula C26H19F4N5O3 and a molecular weight of 525.46 g/mol. Its IUPAC name is 5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole
PubChem CID177181284
Molecular FormulaC26H19F4N5O3
Molecular Weight525.46 g/mol
Exact Mass525.14
IUPAC Name5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2cc(F)ccc2-c2nc(-c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)no2)c(OC)n1
InChIInChI=1S/C26H19F4N5O3/c1-35-13-20(26(28,29)30)31-23(35)15-6-4-14(5-7-15)22-33-25(38-34-22)18-9-8-16(27)12-19(18)17-10-11-21(36-2)32-24(17)37-3/h4-13H,1-3H3
InChIKeyNPRBATMQPFUBFF-UHFFFAOYSA-N
XLogP6.04
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.46
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole (CID 177181284) is 5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole is COc1ccc(-c2cc(F)ccc2-c2nc(-c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)no2)c(OC)n1.
What is the InChIKey of 5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole?
The InChIKey is NPRBATMQPFUBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N5O3/c1-35-13-20(26(28,29)30)31-23(35)15-6-4-14(5-7-15)22-33-25(38-34-22)18-9-8-16(27)12-19(18)17-10-11-21(36-2)32-24(17)37-3/h4-13H,1-3H3.
What are the key properties of 5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole?
5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole has a molecular weight of 525.46 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-dimethoxy-3-pyridinyl)-4-fluorophenyl]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 177181284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).