1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile

C22H15F5N4O — CID 67404521

IUPAC1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCCCc1cc2c(C(F)(F)F)c(C#N)ccc2n1Cc1noc(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C22H15F5N4O/c1-2-3-16-9-17-18(5-4-12(10-28)20(17)22(25,26)27)31(16)11-19-29-21(32-30-19)13-6-14(23)8-15(24)7-13/h4-9H,2-3,11H2,1H3
InChIKeyFLBMJEROXDVPAV-UHFFFAOYSA-N
MW446.38 g/mol
LogP5.86
Rot. Bonds5

About 1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile

1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile (PubChem CID 67404521) has the molecular formula C22H15F5N4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
PubChem CID67404521
Molecular FormulaC22H15F5N4O
Molecular Weight446.38 g/mol
Exact Mass446.12
IUPAC Name1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
SMILESCCCc1cc2c(C(F)(F)F)c(C#N)ccc2n1Cc1noc(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C22H15F5N4O/c1-2-3-16-9-17-18(5-4-12(10-28)20(17)22(25,26)27)31(16)11-19-29-21(32-30-19)13-6-14(23)8-15(24)7-13/h4-9H,2-3,11H2,1H3
InChIKeyFLBMJEROXDVPAV-UHFFFAOYSA-N
XLogP5.86
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620677
2-(2-methylpropyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 86620678
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-cyclopropyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620675
2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 87387580
1-[[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67404919
3-[5-cyano-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-1,2,4-oxadiazol-3-yl]methyl]indol-2-yl]propanoic acid
CID 90048622
2-methyl-4-(trifluoromethyl)-1-[[5-[2-(trifluoromethyl)-3,4-dihydropyridin-6-yl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 89282421
4-chloro-1-[[5-(1,5-dimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-propylindole-5-carbonitrile
CID 58543314
3-[[5-amino-2-propyl-4-(trifluoromethyl)indol-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine
CID 89282283
1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine
CID 89282226
2-cyclopropyl-1-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620722
1-[[5-(3-hydroxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 24984303

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile?
The IUPAC name of 1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile (CID 67404521) is 1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile?
The canonical SMILES for 1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile is CCCc1cc2c(C(F)(F)F)c(C#N)ccc2n1Cc1noc(-c2cc(F)cc(F)c2)n1.
What is the InChIKey of 1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile?
The InChIKey is FLBMJEROXDVPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O/c1-2-3-16-9-17-18(5-4-12(10-28)20(17)22(25,26)27)31(16)11-19-29-21(32-30-19)13-6-14(23)8-15(24)7-13/h4-9H,2-3,11H2,1H3.
What are the key properties of 1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile?
1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile has a molecular weight of 446.38 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile is sourced from PubChem (CID 67404521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).