5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide

C22H23ClFN3O2 — CID 68867005

IUPAC5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide
SMILESCc1noc(C(CCC(C)(C)C(N)=O)c2ccc(-c3ccc(F)c(Cl)c3)cc2)n1
InChIInChI=1S/C22H23ClFN3O2/c1-13-26-20(29-27-13)17(10-11-22(2,3)21(25)28)15-6-4-14(5-7-15)16-8-9-19(24)18(23)12-16/h4-9,12,17H,10-11H2,1-3H3,(H2,25,28)
InChIKeyHZTNGRXQHBHTQK-UHFFFAOYSA-N
MW415.90 g/mol
LogP5.26
Rot. Bonds7

About 5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide

5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide (PubChem CID 68867005) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide.

Molecular Properties

Compound Name5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide
PubChem CID68867005
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide
SMILESCc1noc(C(CCC(C)(C)C(N)=O)c2ccc(-c3ccc(F)c(Cl)c3)cc2)n1
InChIInChI=1S/C22H23ClFN3O2/c1-13-26-20(29-27-13)17(10-11-22(2,3)21(25)28)15-6-4-14(5-7-15)16-8-9-19(24)18(23)12-16/h4-9,12,17H,10-11H2,1-3H3,(H2,25,28)
InChIKeyHZTNGRXQHBHTQK-UHFFFAOYSA-N
XLogP5.26
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide?
The IUPAC name of 5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide (CID 68867005) is 5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide.
What is the SMILES notation for 5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide?
The canonical SMILES for 5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide is Cc1noc(C(CCC(C)(C)C(N)=O)c2ccc(-c3ccc(F)c(Cl)c3)cc2)n1.
What is the InChIKey of 5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide?
The InChIKey is HZTNGRXQHBHTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-13-26-20(29-27-13)17(10-11-22(2,3)21(25)28)15-6-4-14(5-7-15)16-8-9-19(24)18(23)12-16/h4-9,12,17H,10-11H2,1-3H3,(H2,25,28).
What are the key properties of 5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide?
5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide has a molecular weight of 415.90 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloro-4-fluorophenyl)phenyl]-2,2-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide is sourced from PubChem (CID 68867005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).