N-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide

C26H30F2N4O2 — CID 68873251

IUPACN-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1cc(F)c(N2CCN(C(c3ccccc3)c3ncco3)CC2)c(F)c1
InChIInChI=1S/C26H30F2N4O2/c1-3-18(4-2)25(33)30-20-16-21(27)24(22(28)17-20)32-13-11-31(12-14-32)23(26-29-10-15-34-26)19-8-6-5-7-9-19/h5-10,15-18,23H,3-4,11-14H2,1-2H3,(H,30,33)
InChIKeyOMGWNNSFPFTYSB-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.24
Rot. Bonds8

About N-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide

N-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide (PubChem CID 68873251) has the molecular formula C26H30F2N4O2 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide
PubChem CID68873251
Molecular FormulaC26H30F2N4O2
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC NameN-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1cc(F)c(N2CCN(C(c3ccccc3)c3ncco3)CC2)c(F)c1
InChIInChI=1S/C26H30F2N4O2/c1-3-18(4-2)25(33)30-20-16-21(27)24(22(28)17-20)32-13-11-31(12-14-32)23(26-29-10-15-34-26)19-8-6-5-7-9-19/h5-10,15-18,23H,3-4,11-14H2,1-2H3,(H,30,33)
InChIKeyOMGWNNSFPFTYSB-UHFFFAOYSA-N
XLogP5.24
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.24
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 N-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide?
The IUPAC name of N-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide (CID 68873251) is N-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide?
The canonical SMILES for N-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1cc(F)c(N2CCN(C(c3ccccc3)c3ncco3)CC2)c(F)c1.
What is the InChIKey of N-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide?
The InChIKey is OMGWNNSFPFTYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O2/c1-3-18(4-2)25(33)30-20-16-21(27)24(22(28)17-20)32-13-11-31(12-14-32)23(26-29-10-15-34-26)19-8-6-5-7-9-19/h5-10,15-18,23H,3-4,11-14H2,1-2H3,(H,30,33).
What are the key properties of N-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide?
N-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide has a molecular weight of 468.55 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-ethylbutanamide is sourced from PubChem (CID 68873251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).