1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile

C20H11F7N4O — CID 89160020

IUPAC1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1C(F)(F)F)CCN2Cc1noc(-c2cccc(C(F)(F)F)c2F)n1
InChIInChI=1S/C20H11F7N4O/c21-17-12(2-1-3-13(17)19(22,23)24)18-29-15(30-32-18)9-31-7-6-11-14(31)5-4-10(8-28)16(11)20(25,26)27/h1-5H,6-7,9H2
InChIKeyHGNPAYHFYAJKQQ-UHFFFAOYSA-N
MW456.32 g/mol
LogP5.35
Rot. Bonds3

About 1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile

1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile (PubChem CID 89160020) has the molecular formula C20H11F7N4O and a molecular weight of 456.32 g/mol. Its IUPAC name is 1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile.

Molecular Properties

Compound Name1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile
PubChem CID89160020
Molecular FormulaC20H11F7N4O
Molecular Weight456.32 g/mol
Exact Mass456.08
IUPAC Name1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1C(F)(F)F)CCN2Cc1noc(-c2cccc(C(F)(F)F)c2F)n1
InChIInChI=1S/C20H11F7N4O/c21-17-12(2-1-3-13(17)19(22,23)24)18-29-15(30-32-18)9-31-7-6-11-14(31)5-4-10(8-28)16(11)20(25,26)27/h1-5H,6-7,9H2
InChIKeyHGNPAYHFYAJKQQ-UHFFFAOYSA-N
XLogP5.35
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.32
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile?
The IUPAC name of 1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile (CID 89160020) is 1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile.
What is the SMILES notation for 1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile?
The canonical SMILES for 1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile is N#Cc1ccc2c(c1C(F)(F)F)CCN2Cc1noc(-c2cccc(C(F)(F)F)c2F)n1.
What is the InChIKey of 1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile?
The InChIKey is HGNPAYHFYAJKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F7N4O/c21-17-12(2-1-3-13(17)19(22,23)24)18-29-15(30-32-18)9-31-7-6-11-14(31)5-4-10(8-28)16(11)20(25,26)27/h1-5H,6-7,9H2.
What are the key properties of 1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile?
1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile has a molecular weight of 456.32 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile is sourced from PubChem (CID 89160020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).