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

C24H16F3N3OS — CID 22425263

IUPAC5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2csc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c2-n2cccc2)c1
InChIInChI=1S/C24H16F3N3OS/c1-15-5-4-6-17(13-15)19-14-32-21(20(19)30-11-2-3-12-30)23-28-22(29-31-23)16-7-9-18(10-8-16)24(25,26)27/h2-14H,1H3
InChIKeySCZRWTSVKBVPBM-UHFFFAOYSA-N
MW451.47 g/mol
LogP7.25
Rot. Bonds4

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

5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 22425263) has the molecular formula C24H16F3N3OS and a molecular weight of 451.47 g/mol. Its IUPAC name is 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID22425263
Molecular FormulaC24H16F3N3OS
Molecular Weight451.47 g/mol
Exact Mass451.10
IUPAC Name5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2csc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c2-n2cccc2)c1
InChIInChI=1S/C24H16F3N3OS/c1-15-5-4-6-17(13-15)19-14-32-21(20(19)30-11-2-3-12-30)23-28-22(29-31-23)16-7-9-18(10-8-16)24(25,26)27/h2-14H,1H3
InChIKeySCZRWTSVKBVPBM-UHFFFAOYSA-N
XLogP7.25
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

n-(4-Methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl)-2-(4-(pyridin-4-yl)phenyl)acetamide
CID 46869146
3-(3-Pyrrol-1-ylphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole
CID 2797603
3-(3-Fluorophenyl)-5-[4-(3-methylphenyl)-3-(1H-pyrrol-1-YL)thiophen-2-YL]-1,2,4-oxadiazole
CID 22425267
3-(5-{5-[4-phenyl-5-(trifluoromethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}-1H-indol-1-yl)propanoic acid
CID 24824724
2,2-Dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
CID 24987097
5-[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 25110303
3-(3-Methylpyridin-4-yl)-5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-1,2,4-oxadiazole
CID 25110359
Sodium 3-(5-{5-[4-phenyl-5-(trifluoromethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}-1H-indol-1-yl)propionate
CID 59318357
Ethyl 3-(5-{5-[4-phenyl-5-(trifluoromethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}-1H-indol-1-yl)propanoate
CID 59318376
Ethyl 2,2-dimethyl-3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 59318385
3-[2-Methyl-5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]azonin-1-yl]propanoic acid
CID 70866532
3-Phenyl-5-[4-[3-[4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]phenyl]-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 126612684

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 22425263) is 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cc1cccc(-c2csc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)c2-n2cccc2)c1.
What is the InChIKey of 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is SCZRWTSVKBVPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3OS/c1-15-5-4-6-17(13-15)19-14-32-21(20(19)30-11-2-3-12-30)23-28-22(29-31-23)16-7-9-18(10-8-16)24(25,26)27/h2-14H,1H3.
What are the key properties of 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 451.47 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 22425263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).