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

C25H25F3N4O2 — CID 15729915

IUPAC[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] 4-fluorobenzoate
SMILESO=C(OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H25F3N4O2/c26-20-7-3-18(4-8-20)23(34-24(33)19-5-9-21(27)10-6-19)2-1-11-31-12-14-32(15-13-31)25-29-16-22(28)17-30-25/h3-10,16-17,23H,1-2,11-15H2
InChIKeyRKABIXNMMRJGTE-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.39
Rot. Bonds8

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

[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] 4-fluorobenzoate (PubChem CID 15729915) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] 4-fluorobenzoate
PubChem CID15729915
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] 4-fluorobenzoate
SMILESO=C(OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H25F3N4O2/c26-20-7-3-18(4-8-20)23(34-24(33)19-5-9-21(27)10-6-19)2-1-11-31-12-14-32(15-13-31)25-29-16-22(28)17-30-25/h3-10,16-17,23H,1-2,11-15H2
InChIKeyRKABIXNMMRJGTE-UHFFFAOYSA-N
XLogP4.39
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.39
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] 4-fluorobenzoate?
The IUPAC name of [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] 4-fluorobenzoate (CID 15729915) is [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] 4-fluorobenzoate.
What is the SMILES notation for [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] 4-fluorobenzoate?
The canonical SMILES for [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] 4-fluorobenzoate is O=C(OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] 4-fluorobenzoate?
The InChIKey is RKABIXNMMRJGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c26-20-7-3-18(4-8-20)23(34-24(33)19-5-9-21(27)10-6-19)2-1-11-31-12-14-32(15-13-31)25-29-16-22(28)17-30-25/h3-10,16-17,23H,1-2,11-15H2.
What are the key properties of [1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] 4-fluorobenzoate?
[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl] 4-fluorobenzoate has a molecular weight of 470.50 g/mol, XLogP of 4.39, 8 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] 4-fluorobenzoate is sourced from PubChem (CID 15729915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).