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

C20H8ClF7N4O — CID 24983990

IUPAC1-[[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2Cc2noc(-c3cc(C(F)(F)F)cc(Cl)c3F)n2)c1C(F)(F)F
InChIInChI=1S/C20H8ClF7N4O/c21-13-6-10(19(23,24)25)5-12(17(13)22)18-30-15(31-33-18)8-32-4-3-11-14(32)2-1-9(7-29)16(11)20(26,27)28/h1-6H,8H2
InChIKeyHRVGFBGYBGGBCI-UHFFFAOYSA-N
MW488.75 g/mol
LogP6.44
Rot. Bonds3

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

1-[[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile (PubChem CID 24983990) has the molecular formula C20H8ClF7N4O and a molecular weight of 488.75 g/mol. Its IUPAC name is 1-[[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-[[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
PubChem CID24983990
Molecular FormulaC20H8ClF7N4O
Molecular Weight488.75 g/mol
Exact Mass488.03
IUPAC Name1-[[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2Cc2noc(-c3cc(C(F)(F)F)cc(Cl)c3F)n2)c1C(F)(F)F
InChIInChI=1S/C20H8ClF7N4O/c21-13-6-10(19(23,24)25)5-12(17(13)22)18-30-15(31-33-18)8-32-4-3-11-14(32)2-1-9(7-29)16(11)20(26,27)28/h1-6H,8H2
InChIKeyHRVGFBGYBGGBCI-UHFFFAOYSA-N
XLogP6.44
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The IUPAC name of 1-[[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile (CID 24983990) is 1-[[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-[[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The canonical SMILES for 1-[[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile is N#Cc1ccc2c(ccn2Cc2noc(-c3cc(C(F)(F)F)cc(Cl)c3F)n2)c1C(F)(F)F.
What is the InChIKey of 1-[[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The InChIKey is HRVGFBGYBGGBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8ClF7N4O/c21-13-6-10(19(23,24)25)5-12(17(13)22)18-30-15(31-33-18)8-32-4-3-11-14(32)2-1-9(7-29)16(11)20(26,27)28/h1-6H,8H2.
What are the key properties of 1-[[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
1-[[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile has a molecular weight of 488.75 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile is sourced from PubChem (CID 24983990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).