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

C20H9ClF6N4O — CID 24984147

IUPAC1-[[5-[2-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2Cc2noc(-c3cccc(C(F)(F)F)c3Cl)n2)c1C(F)(F)F
InChIInChI=1S/C20H9ClF6N4O/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/h1-7H,9H2
InChIKeyPMBBBLUEJPWDQU-UHFFFAOYSA-N
MW470.76 g/mol
LogP6.30
Rot. Bonds3

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

1-[[5-[2-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile (PubChem CID 24984147) has the molecular formula C20H9ClF6N4O and a molecular weight of 470.76 g/mol. Its IUPAC name is 1-[[5-[2-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-[[5-[2-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
PubChem CID24984147
Molecular FormulaC20H9ClF6N4O
Molecular Weight470.76 g/mol
Exact Mass470.04
IUPAC Name1-[[5-[2-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2Cc2noc(-c3cccc(C(F)(F)F)c3Cl)n2)c1C(F)(F)F
InChIInChI=1S/C20H9ClF6N4O/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/h1-7H,9H2
InChIKeyPMBBBLUEJPWDQU-UHFFFAOYSA-N
XLogP6.30
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.76
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The IUPAC name of 1-[[5-[2-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile (CID 24984147) is 1-[[5-[2-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile.
What is the SMILES notation for 1-[[5-[2-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The canonical SMILES for 1-[[5-[2-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile is N#Cc1ccc2c(ccn2Cc2noc(-c3cccc(C(F)(F)F)c3Cl)n2)c1C(F)(F)F.
What is the InChIKey of 1-[[5-[2-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
The InChIKey is PMBBBLUEJPWDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClF6N4O/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/h1-7H,9H2.
What are the key properties of 1-[[5-[2-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile?
1-[[5-[2-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile has a molecular weight of 470.76 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-chloro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile is sourced from PubChem (CID 24984147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).