5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

C20H16ClFN4O3 — CID 46949406

IUPAC5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1=NOC(Cc2noc(-c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C20H16ClFN4O3/c21-14-5-3-13(4-6-14)20-24-18(26-29-20)10-16-9-17(25-28-16)19(27)23-11-12-1-7-15(22)8-2-12/h1-8,16H,9-11H2,(H,23,27)
InChIKeyPBVKQZIDGNTEJU-UHFFFAOYSA-N
MW414.82 g/mol
LogP3.53
Rot. Bonds6

About 5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 46949406) has the molecular formula C20H16ClFN4O3 and a molecular weight of 414.82 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID46949406
Molecular FormulaC20H16ClFN4O3
Molecular Weight414.82 g/mol
Exact Mass414.09
IUPAC Name5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1=NOC(Cc2noc(-c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C20H16ClFN4O3/c21-14-5-3-13(4-6-14)20-24-18(26-29-20)10-16-9-17(25-28-16)19(27)23-11-12-1-7-15(22)8-2-12/h1-8,16H,9-11H2,(H,23,27)
InChIKeyPBVKQZIDGNTEJU-UHFFFAOYSA-N
XLogP3.53
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 46949406) is 5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is O=C(NCc1ccc(F)cc1)C1=NOC(Cc2noc(-c3ccc(Cl)cc3)n2)C1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is PBVKQZIDGNTEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O3/c21-14-5-3-13(4-6-14)20-24-18(26-29-20)10-16-9-17(25-28-16)19(27)23-11-12-1-7-15(22)8-2-12/h1-8,16H,9-11H2,(H,23,27).
What are the key properties of 5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 414.82 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 46949406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).