3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C19H14Cl3FN4O4 — CID 17084298

IUPAC3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)NCCNC(=O)c1nc(-c2ccccc2F)no1
InChIInChI=1S/C19H14Cl3FN4O4/c20-11-7-13(22)15(8-12(11)21)30-9-16(28)24-5-6-25-18(29)19-26-17(27-31-19)10-3-1-2-4-14(10)23/h1-4,7-8H,5-6,9H2,(H,24,28)(H,25,29)
InChIKeyAJLBPCMJLIHPER-UHFFFAOYSA-N
MW487.70 g/mol
LogP3.76
Rot. Bonds8

About 3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084298) has the molecular formula C19H14Cl3FN4O4 and a molecular weight of 487.70 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084298
Molecular FormulaC19H14Cl3FN4O4
Molecular Weight487.70 g/mol
Exact Mass486.01
IUPAC Name3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)NCCNC(=O)c1nc(-c2ccccc2F)no1
InChIInChI=1S/C19H14Cl3FN4O4/c20-11-7-13(22)15(8-12(11)21)30-9-16(28)24-5-6-25-18(29)19-26-17(27-31-19)10-3-1-2-4-14(10)23/h1-4,7-8H,5-6,9H2,(H,24,28)(H,25,29)
InChIKeyAJLBPCMJLIHPER-UHFFFAOYSA-N
XLogP3.76
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.70
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorophenyl)-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084301
3-(2-fluorophenyl)-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084296
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084276
N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083706
3-(4-fluorophenyl)-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083918
N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084172
3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083555
3-(2-fluorophenyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084261
N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083184
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083196
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083780
N-[2-[(2-chlorobenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083533

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084298) is 3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCNC(=O)c1nc(-c2ccccc2F)no1.
What is the InChIKey of 3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is AJLBPCMJLIHPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3FN4O4/c20-11-7-13(22)15(8-12(11)21)30-9-16(28)24-5-6-25-18(29)19-26-17(27-31-19)10-3-1-2-4-14(10)23/h1-4,7-8H,5-6,9H2,(H,24,28)(H,25,29).
What are the key properties of 3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 487.70 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).