1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine

C18H11Cl2F3N4O — CID 89282585

IUPAC1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine
SMILESNc1ccc2c(ccn2Cc2noc(-c3cc(Cl)cc(Cl)c3)n2)c1C(F)(F)F
InChIInChI=1S/C18H11Cl2F3N4O/c19-10-5-9(6-11(20)7-10)17-25-15(26-28-17)8-27-4-3-12-14(27)2-1-13(24)16(12)18(21,22)23/h1-7H,8,24H2
InChIKeyYMIRMWHRQCCOMZ-UHFFFAOYSA-N
MW427.21 g/mol
LogP5.65
Rot. Bonds3

About 1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine

1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine (PubChem CID 89282585) has the molecular formula C18H11Cl2F3N4O and a molecular weight of 427.21 g/mol. Its IUPAC name is 1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine.

Molecular Properties

Compound Name1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine
PubChem CID89282585
Molecular FormulaC18H11Cl2F3N4O
Molecular Weight427.21 g/mol
Exact Mass426.03
IUPAC Name1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine
SMILESNc1ccc2c(ccn2Cc2noc(-c3cc(Cl)cc(Cl)c3)n2)c1C(F)(F)F
InChIInChI=1S/C18H11Cl2F3N4O/c19-10-5-9(6-11(20)7-10)17-25-15(26-28-17)8-27-4-3-12-14(27)2-1-13(24)16(12)18(21,22)23/h1-7H,8,24H2
InChIKeyYMIRMWHRQCCOMZ-UHFFFAOYSA-N
XLogP5.65
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.21
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine?
The IUPAC name of 1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine (CID 89282585) is 1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine.
What is the SMILES notation for 1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine?
The canonical SMILES for 1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine is Nc1ccc2c(ccn2Cc2noc(-c3cc(Cl)cc(Cl)c3)n2)c1C(F)(F)F.
What is the InChIKey of 1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine?
The InChIKey is YMIRMWHRQCCOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N4O/c19-10-5-9(6-11(20)7-10)17-25-15(26-28-17)8-27-4-3-12-14(27)2-1-13(24)16(12)18(21,22)23/h1-7H,8,24H2.
What are the key properties of 1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine?
1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine has a molecular weight of 427.21 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine is sourced from PubChem (CID 89282585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).