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

C26H31FN4O2 — CID 68932023

IUPAC2-ethyl-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ncco3)CC2)c(F)c1
InChIInChI=1S/C26H31FN4O2/c1-3-19(4-2)25(32)29-21-10-11-23(22(27)18-21)30-13-15-31(16-14-30)24(26-28-12-17-33-26)20-8-6-5-7-9-20/h5-12,17-19,24H,3-4,13-16H2,1-2H3,(H,29,32)
InChIKeyGNFDRLXTDUMUDO-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.10
Rot. Bonds8

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

2-ethyl-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide (PubChem CID 68932023) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-ethyl-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide
PubChem CID68932023
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name2-ethyl-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ncco3)CC2)c(F)c1
InChIInChI=1S/C26H31FN4O2/c1-3-19(4-2)25(32)29-21-10-11-23(22(27)18-21)30-13-15-31(16-14-30)24(26-28-12-17-33-26)20-8-6-5-7-9-20/h5-12,17-19,24H,3-4,13-16H2,1-2H3,(H,29,32)
InChIKeyGNFDRLXTDUMUDO-UHFFFAOYSA-N
XLogP5.10
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide?
The IUPAC name of 2-ethyl-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide (CID 68932023) is 2-ethyl-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide?
The canonical SMILES for 2-ethyl-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ncco3)CC2)c(F)c1.
What is the InChIKey of 2-ethyl-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide?
The InChIKey is GNFDRLXTDUMUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-3-19(4-2)25(32)29-21-10-11-23(22(27)18-21)30-13-15-31(16-14-30)24(26-28-12-17-33-26)20-8-6-5-7-9-20/h5-12,17-19,24H,3-4,13-16H2,1-2H3,(H,29,32).
What are the key properties of 2-ethyl-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide?
2-ethyl-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide has a molecular weight of 450.56 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]butanamide is sourced from PubChem (CID 68932023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).