N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide

C22H23ClFN3O3 — CID 78843426

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCCOc1ccc(F)cc1
InChIInChI=1S/C22H23ClFN3O3/c1-15(2)27(21(28)8-5-13-29-17-11-9-16(24)10-12-17)14-20-25-26-22(30-20)18-6-3-4-7-19(18)23/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3
InChIKeyPQFQDSFHLJJMBG-UHFFFAOYSA-N
MW431.90 g/mol
LogP5.13
Rot. Bonds9

About N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide (PubChem CID 78843426) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide
PubChem CID78843426
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCCOc1ccc(F)cc1
InChIInChI=1S/C22H23ClFN3O3/c1-15(2)27(21(28)8-5-13-29-17-11-9-16(24)10-12-17)14-20-25-26-22(30-20)18-6-3-4-7-19(18)23/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3
InChIKeyPQFQDSFHLJJMBG-UHFFFAOYSA-N
XLogP5.13
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide (CID 78843426) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide is CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCCOc1ccc(F)cc1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide?
The InChIKey is PQFQDSFHLJJMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-15(2)27(21(28)8-5-13-29-17-11-9-16(24)10-12-17)14-20-25-26-22(30-20)18-6-3-4-7-19(18)23/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide has a molecular weight of 431.90 g/mol, XLogP of 5.13, 9 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]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide is sourced from PubChem (CID 78843426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).