N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline

C23H19ClFN3O — CID 20944429

IUPACN-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline
SMILESCc1ccc(NC(c2nnc(-c3ccccc3)o2)c2ccc(F)cc2Cl)c(C)c1
InChIInChI=1S/C23H19ClFN3O/c1-14-8-11-20(15(2)12-14)26-21(18-10-9-17(25)13-19(18)24)23-28-27-22(29-23)16-6-4-3-5-7-16/h3-13,21,26H,1-2H3
InChIKeyQXUKCLVYYXBNCW-UHFFFAOYSA-N
MW407.88 g/mol
LogP6.35
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline

N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline (PubChem CID 20944429) has the molecular formula C23H19ClFN3O and a molecular weight of 407.88 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline
PubChem CID20944429
Molecular FormulaC23H19ClFN3O
Molecular Weight407.88 g/mol
Exact Mass407.12
IUPAC NameN-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline
SMILESCc1ccc(NC(c2nnc(-c3ccccc3)o2)c2ccc(F)cc2Cl)c(C)c1
InChIInChI=1S/C23H19ClFN3O/c1-14-8-11-20(15(2)12-14)26-21(18-10-9-17(25)13-19(18)24)23-28-27-22(29-23)16-6-4-3-5-7-16/h3-13,21,26H,1-2H3
InChIKeyQXUKCLVYYXBNCW-UHFFFAOYSA-N
XLogP6.35
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline (CID 20944429) is N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline is Cc1ccc(NC(c2nnc(-c3ccccc3)o2)c2ccc(F)cc2Cl)c(C)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline?
The InChIKey is QXUKCLVYYXBNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O/c1-14-8-11-20(15(2)12-14)26-21(18-10-9-17(25)13-19(18)24)23-28-27-22(29-23)16-6-4-3-5-7-16/h3-13,21,26H,1-2H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline?
N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline has a molecular weight of 407.88 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dimethylaniline is sourced from PubChem (CID 20944429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).