N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide

C22H19ClFN3O3 — CID 16558736

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C22H19ClFN3O3/c1-12(2)27(11-19-25-26-21(30-19)15-6-4-5-7-17(15)23)22(28)20-13(3)16-10-14(24)8-9-18(16)29-20/h4-10,12H,11H2,1-3H3
InChIKeyMPLOFVAJOYNWTA-UHFFFAOYSA-N
MW427.86 g/mol
LogP5.63
Rot. Bonds5

About N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide (PubChem CID 16558736) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide
PubChem CID16558736
Molecular FormulaC22H19ClFN3O3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C22H19ClFN3O3/c1-12(2)27(11-19-25-26-21(30-19)15-6-4-5-7-17(15)23)22(28)20-13(3)16-10-14(24)8-9-18(16)29-20/h4-10,12H,11H2,1-3H3
InChIKeyMPLOFVAJOYNWTA-UHFFFAOYSA-N
XLogP5.63
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.86
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide (CID 16558736) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)oc2ccc(F)cc12.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide?
The InChIKey is MPLOFVAJOYNWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c1-12(2)27(11-19-25-26-21(30-19)15-6-4-5-7-17(15)23)22(28)20-13(3)16-10-14(24)8-9-18(16)29-20/h4-10,12H,11H2,1-3H3.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide has a molecular weight of 427.86 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-fluoro-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16558736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).