N-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

C26H30ClFN4O2 — CID 68932682

IUPACN-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccc(Cl)cc3)c3ncco3)CC2)c(F)c1
InChIInChI=1S/C26H30ClFN4O2/c1-3-18(4-2)25(33)30-21-9-10-23(22(28)17-21)31-12-14-32(15-13-31)24(26-29-11-16-34-26)19-5-7-20(27)8-6-19/h5-11,16-18,24H,3-4,12-15H2,1-2H3,(H,30,33)
InChIKeyMOBXHXVFIQHZST-UHFFFAOYSA-N
MW485.00 g/mol
LogP5.75
Rot. Bonds8

About N-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

N-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (PubChem CID 68932682) has the molecular formula C26H30ClFN4O2 and a molecular weight of 485.00 g/mol. Its IUPAC name is N-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
PubChem CID68932682
Molecular FormulaC26H30ClFN4O2
Molecular Weight485.00 g/mol
Exact Mass484.20
IUPAC NameN-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccc(Cl)cc3)c3ncco3)CC2)c(F)c1
InChIInChI=1S/C26H30ClFN4O2/c1-3-18(4-2)25(33)30-21-9-10-23(22(28)17-21)31-12-14-32(15-13-31)24(26-29-11-16-34-26)19-5-7-20(27)8-6-19/h5-11,16-18,24H,3-4,12-15H2,1-2H3,(H,30,33)
InChIKeyMOBXHXVFIQHZST-UHFFFAOYSA-N
XLogP5.75
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.00
LogP ≤ 55.75
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-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (CID 68932682) is N-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccc(Cl)cc3)c3ncco3)CC2)c(F)c1.
What is the InChIKey of N-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The InChIKey is MOBXHXVFIQHZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O2/c1-3-18(4-2)25(33)30-21-9-10-23(22(28)17-21)31-12-14-32(15-13-31)24(26-29-11-16-34-26)19-5-7-20(27)8-6-19/h5-11,16-18,24H,3-4,12-15H2,1-2H3,(H,30,33).
What are the key properties of N-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
N-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide has a molecular weight of 485.00 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is sourced from PubChem (CID 68932682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).