5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide

C16H12ClFN4O2 — CID 45106097

IUPAC5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESNC(=O)c1nnc(C(Nc2ccc(F)cc2)c2cccc(Cl)c2)o1
InChIInChI=1S/C16H12ClFN4O2/c17-10-3-1-2-9(8-10)13(15-21-22-16(24-15)14(19)23)20-12-6-4-11(18)5-7-12/h1-8,13,20H,(H2,19,23)
InChIKeyDEORXHMIYWNEFX-UHFFFAOYSA-N
MW346.75 g/mol
LogP3.16
Rot. Bonds5

About 5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide

5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 45106097) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID45106097
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESNC(=O)c1nnc(C(Nc2ccc(F)cc2)c2cccc(Cl)c2)o1
InChIInChI=1S/C16H12ClFN4O2/c17-10-3-1-2-9(8-10)13(15-21-22-16(24-15)14(19)23)20-12-6-4-11(18)5-7-12/h1-8,13,20H,(H2,19,23)
InChIKeyDEORXHMIYWNEFX-UHFFFAOYSA-N
XLogP3.16
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-Chloro-4-fluorophenyl)methyl]-N-{3-[4-(3-chlorophenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 15989865
5-[(2-Chloro-4-fluorophenyl)methyl]-N-{3-[4-(2,5-dimethylphenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 15989867
5-[(4-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
CID 16017911
N-[(2-chlorophenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 16017903
5-[(2,4-Dichlorophenyl)methyl]-N-{3-[4-(2-fluorophenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 15989850
N-{3-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]propyl}-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 15989881
5-[(2-Chloro-6-fluorophenyl)methyl]-N-{3-[3-methyl-4-(3-methylphenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 15989882
5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
CID 15989886
US11718612, Example 19
CID 156146550
5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 130299231
5-[(2-Chloro-6-fluorophenyl)methyl]-N-{3-[4-(2,5-dimethylphenyl)piperazin-1-YL]propyl}-1,3,4-oxadiazole-2-carboxamide
CID 6621701
5-[Anilino(4-chlorophenyl)methyl]-N-phenethyl-1,3,4-oxadiazole-2-carboxamide
CID 22433001

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 45106097) is 5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide is NC(=O)c1nnc(C(Nc2ccc(F)cc2)c2cccc(Cl)c2)o1.
What is the InChIKey of 5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is DEORXHMIYWNEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c17-10-3-1-2-9(8-10)13(15-21-22-16(24-15)14(19)23)20-12-6-4-11(18)5-7-12/h1-8,13,20H,(H2,19,23).
What are the key properties of 5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide?
5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 346.75 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)-(4-fluoroanilino)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 45106097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).