[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate

C20H24F2N4O2 — CID 15729914

IUPAC[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate
SMILESCC(=O)OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H24F2N4O2/c1-15(27)28-19(16-4-6-17(21)7-5-16)3-2-8-25-9-11-26(12-10-25)20-23-13-18(22)14-24-20/h4-7,13-14,19H,2-3,8-12H2,1H3
InChIKeyXRTNIJWWOGBHSQ-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.96
Rot. Bonds7

About [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate

[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate (PubChem CID 15729914) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate
PubChem CID15729914
Molecular FormulaC20H24F2N4O2
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate
SMILESCC(=O)OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H24F2N4O2/c1-15(27)28-19(16-4-6-17(21)7-5-16)3-2-8-25-9-11-26(12-10-25)20-23-13-18(22)14-24-20/h4-7,13-14,19H,2-3,8-12H2,1H3
InChIKeyXRTNIJWWOGBHSQ-UHFFFAOYSA-N
XLogP2.96
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate?
The IUPAC name of [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate (CID 15729914) is [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate.
What is the SMILES notation for [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate?
The canonical SMILES for [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate is CC(=O)OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate?
The InChIKey is XRTNIJWWOGBHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c1-15(27)28-19(16-4-6-17(21)7-5-16)3-2-8-25-9-11-26(12-10-25)20-23-13-18(22)14-24-20/h4-7,13-14,19H,2-3,8-12H2,1H3.
What are the key properties of [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate?
[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate has a molecular weight of 390.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] acetate is sourced from PubChem (CID 15729914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).