N-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide

C22H23ClFN3O2 — CID 68870820

IUPACN-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide
SMILESCc1noc([C@H](Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)NC(=O)C(C)(C)C)n1
InChIInChI=1S/C22H23ClFN3O2/c1-13-25-20(29-27-13)19(26-21(28)22(2,3)4)11-14-5-7-15(8-6-14)16-9-10-18(24)17(23)12-16/h5-10,12,19H,11H2,1-4H3,(H,26,28)/t19-/m0/s1
InChIKeyUDRSSVZBQXQMII-IBGZPJMESA-N
MW415.90 g/mol
LogP5.28
Rot. Bonds5

About N-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide

N-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide (PubChem CID 68870820) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is N-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide
PubChem CID68870820
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC NameN-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide
SMILESCc1noc([C@H](Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)NC(=O)C(C)(C)C)n1
InChIInChI=1S/C22H23ClFN3O2/c1-13-25-20(29-27-13)19(26-21(28)22(2,3)4)11-14-5-7-15(8-6-14)16-9-10-18(24)17(23)12-16/h5-10,12,19H,11H2,1-4H3,(H,26,28)/t19-/m0/s1
InChIKeyUDRSSVZBQXQMII-IBGZPJMESA-N
XLogP5.28
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide (CID 68870820) is N-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide is Cc1noc([C@H](Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)NC(=O)C(C)(C)C)n1.
What is the InChIKey of N-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide?
The InChIKey is UDRSSVZBQXQMII-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-13-25-20(29-27-13)19(26-21(28)22(2,3)4)11-14-5-7-15(8-6-14)16-9-10-18(24)17(23)12-16/h5-10,12,19H,11H2,1-4H3,(H,26,28)/t19-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide?
N-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide has a molecular weight of 415.90 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 68870820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).