2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole

C18H12F3N3O2 — CID 51368416

IUPAC2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole
SMILESCn1c(-c2cccc(C(F)(F)F)c2)ccc1-c1nnc(-c2ccco2)o1
InChIInChI=1S/C18H12F3N3O2/c1-24-13(11-4-2-5-12(10-11)18(19,20)21)7-8-14(24)16-22-23-17(26-16)15-6-3-9-25-15/h2-10H,1H3
InChIKeySHYQEQWSIKJTLB-UHFFFAOYSA-N
MW359.31 g/mol
LogP5.02
Rot. Bonds3

About 2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole

2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole (PubChem CID 51368416) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole
PubChem CID51368416
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole
SMILESCn1c(-c2cccc(C(F)(F)F)c2)ccc1-c1nnc(-c2ccco2)o1
InChIInChI=1S/C18H12F3N3O2/c1-24-13(11-4-2-5-12(10-11)18(19,20)21)7-8-14(24)16-22-23-17(26-16)15-6-3-9-25-15/h2-10H,1H3
InChIKeySHYQEQWSIKJTLB-UHFFFAOYSA-N
XLogP5.02
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.31
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrole-2-carbaldehyde
CID 28811541
N-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 146493872
2-(furan-2-yl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 4827831
3-(furan-2-yl)-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 51368399
N,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 112596439
2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19552544
N-[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2-(trifluoromethyl)benzamide
CID 142440079
6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid
CID 51368422
2-(3-tert-butylphenyl)-5-[3-[5-(3-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 172796221
2-(1-ethyl-3-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 4777457
2-(2,5-dimethylfuran-3-yl)-5-(furan-2-yl)-1,3,4-oxadiazole
CID 45098138
2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19550338

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole (CID 51368416) is 2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole is Cn1c(-c2cccc(C(F)(F)F)c2)ccc1-c1nnc(-c2ccco2)o1.
What is the InChIKey of 2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole?
The InChIKey is SHYQEQWSIKJTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c1-24-13(11-4-2-5-12(10-11)18(19,20)21)7-8-14(24)16-22-23-17(26-16)15-6-3-9-25-15/h2-10H,1H3.
What are the key properties of 2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole?
2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole has a molecular weight of 359.31 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 51368416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).