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

C20H18ClFN4O4 — CID 17084299

IUPACN-[2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(OCC(=O)NCCNC(=O)c2nc(-c3ccccc3F)no2)ccc1Cl
InChIInChI=1S/C20H18ClFN4O4/c1-12-10-13(6-7-15(12)21)29-11-17(27)23-8-9-24-19(28)20-25-18(26-30-20)14-4-2-3-5-16(14)22/h2-7,10H,8-9,11H2,1H3,(H,23,27)(H,24,28)
InChIKeyPGVKJIBGNQCCNS-UHFFFAOYSA-N
MW432.84 g/mol
LogP2.76
Rot. Bonds8

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

N-[2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084299) has the molecular formula C20H18ClFN4O4 and a molecular weight of 432.84 g/mol. Its IUPAC name is N-[2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084299
Molecular FormulaC20H18ClFN4O4
Molecular Weight432.84 g/mol
Exact Mass432.10
IUPAC NameN-[2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(OCC(=O)NCCNC(=O)c2nc(-c3ccccc3F)no2)ccc1Cl
InChIInChI=1S/C20H18ClFN4O4/c1-12-10-13(6-7-15(12)21)29-11-17(27)23-8-9-24-19(28)20-25-18(26-30-20)14-4-2-3-5-16(14)22/h2-7,10H,8-9,11H2,1H3,(H,23,27)(H,24,28)
InChIKeyPGVKJIBGNQCCNS-UHFFFAOYSA-N
XLogP2.76
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide (CID 17084299) is N-[2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide is Cc1cc(OCC(=O)NCCNC(=O)c2nc(-c3ccccc3F)no2)ccc1Cl.
What is the InChIKey of N-[2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is PGVKJIBGNQCCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O4/c1-12-10-13(6-7-15(12)21)29-11-17(27)23-8-9-24-19(28)20-25-18(26-30-20)14-4-2-3-5-16(14)22/h2-7,10H,8-9,11H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-[2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 432.84 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).