2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide

C28H36FN5O2 — CID 67678347

IUPAC2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3nc(C(C)C)no3)CC2)c(F)c1
InChIInChI=1S/C28H36FN5O2/c1-5-20(6-2)27(35)30-22-12-13-24(23(29)18-22)33-14-16-34(17-15-33)25(21-10-8-7-9-11-21)28-31-26(19(3)4)32-36-28/h7-13,18-20,25H,5-6,14-17H2,1-4H3,(H,30,35)
InChIKeyIWJDLSFTYLLWCQ-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.62
Rot. Bonds9

About 2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide

2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide (PubChem CID 67678347) has the molecular formula C28H36FN5O2 and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide
PubChem CID67678347
Molecular FormulaC28H36FN5O2
Molecular Weight493.63 g/mol
Exact Mass493.29
IUPAC Name2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3nc(C(C)C)no3)CC2)c(F)c1
InChIInChI=1S/C28H36FN5O2/c1-5-20(6-2)27(35)30-22-12-13-24(23(29)18-22)33-14-16-34(17-15-33)25(21-10-8-7-9-11-21)28-31-26(19(3)4)32-36-28/h7-13,18-20,25H,5-6,14-17H2,1-4H3,(H,30,35)
InChIKeyIWJDLSFTYLLWCQ-UHFFFAOYSA-N
XLogP5.62
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide?
The IUPAC name of 2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide (CID 67678347) is 2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide?
The canonical SMILES for 2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3nc(C(C)C)no3)CC2)c(F)c1.
What is the InChIKey of 2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide?
The InChIKey is IWJDLSFTYLLWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O2/c1-5-20(6-2)27(35)30-22-12-13-24(23(29)18-22)33-14-16-34(17-15-33)25(21-10-8-7-9-11-21)28-31-26(19(3)4)32-36-28/h7-13,18-20,25H,5-6,14-17H2,1-4H3,(H,30,35).
What are the key properties of 2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide?
2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide has a molecular weight of 493.63 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-fluoro-4-[4-[phenyl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenyl]butanamide is sourced from PubChem (CID 67678347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).