methyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate

C25H32FN3O3 — CID 16667331

IUPACmethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C25H32FN3O3/c1-4-18(5-2)24(30)27-20-11-12-22(21(26)17-20)28-13-15-29(16-14-28)23(25(31)32-3)19-9-7-6-8-10-19/h6-12,17-18,23H,4-5,13-16H2,1-3H3,(H,27,30)
InChIKeyWEUJYLUIDOWNGH-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.24
Rot. Bonds8

About methyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate

methyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 16667331) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is methyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID16667331
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Namemethyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C25H32FN3O3/c1-4-18(5-2)24(30)27-20-11-12-22(21(26)17-20)28-13-15-29(16-14-28)23(25(31)32-3)19-9-7-6-8-10-19/h6-12,17-18,23H,4-5,13-16H2,1-3H3,(H,27,30)
InChIKeyWEUJYLUIDOWNGH-UHFFFAOYSA-N
XLogP4.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.24
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 methyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate (CID 16667331) is methyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate is CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of methyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is WEUJYLUIDOWNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-4-18(5-2)24(30)27-20-11-12-22(21(26)17-20)28-13-15-29(16-14-28)23(25(31)32-3)19-9-7-6-8-10-19/h6-12,17-18,23H,4-5,13-16H2,1-3H3,(H,27,30).
What are the key properties of methyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate?
methyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 441.55 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 16667331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).