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

C19H12ClF6N3O — CID 88905321

IUPAC3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2nc(CN3CCc4c3ccc(Cl)c4C(F)(F)F)no2)c1
InChIInChI=1S/C19H12ClF6N3O/c20-13-4-5-14-12(16(13)19(24,25)26)6-7-29(14)9-15-27-17(30-28-15)10-2-1-3-11(8-10)18(21,22)23/h1-5,8H,6-7,9H2
InChIKeyFNMWXFKMEWQZDB-UHFFFAOYSA-N
MW447.77 g/mol
LogP5.99
Rot. Bonds3

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

3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 88905321) has the molecular formula C19H12ClF6N3O and a molecular weight of 447.77 g/mol. Its IUPAC name is 3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID88905321
Molecular FormulaC19H12ClF6N3O
Molecular Weight447.77 g/mol
Exact Mass447.06
IUPAC Name3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2nc(CN3CCc4c3ccc(Cl)c4C(F)(F)F)no2)c1
InChIInChI=1S/C19H12ClF6N3O/c20-13-4-5-14-12(16(13)19(24,25)26)6-7-29(14)9-15-27-17(30-28-15)10-2-1-3-11(8-10)18(21,22)23/h1-5,8H,6-7,9H2
InChIKeyFNMWXFKMEWQZDB-UHFFFAOYSA-N
XLogP5.99
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.77
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile
CID 89160020
3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 167810623
3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42692231
3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 90913596
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
2-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 3492218
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593
2-(1,1-difluoroethyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 87387580
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251
1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-one
CID 71823766
2-(2-methylpropyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 86620678
3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 12569663

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 88905321) is 3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cccc(-c2nc(CN3CCc4c3ccc(Cl)c4C(F)(F)F)no2)c1.
What is the InChIKey of 3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is FNMWXFKMEWQZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF6N3O/c20-13-4-5-14-12(16(13)19(24,25)26)6-7-29(14)9-15-27-17(30-28-15)10-2-1-3-11(8-10)18(21,22)23/h1-5,8H,6-7,9H2.
What are the key properties of 3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 447.77 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 88905321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).