1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride

C18H23ClF2N4O — CID 3086514

IUPAC1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride
SMILESCl.OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H22F2N4O.ClH/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18;/h3-6,12-13,17,25H,1-2,7-11H2;1H
InChIKeyNIBVEFRJDFVQLM-UHFFFAOYSA-N
MW384.86 g/mol
LogP2.81
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride

1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride (PubChem CID 3086514) has the molecular formula C18H23ClF2N4O and a molecular weight of 384.86 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride
PubChem CID3086514
Molecular FormulaC18H23ClF2N4O
Molecular Weight384.86 g/mol
Exact Mass384.15
IUPAC Name1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride
SMILESCl.OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H22F2N4O.ClH/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18;/h3-6,12-13,17,25H,1-2,7-11H2;1H
InChIKeyNIBVEFRJDFVQLM-UHFFFAOYSA-N
XLogP2.81
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]butan-1-ol;hydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride (CID 3086514) is 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride is Cl.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]butan-1-ol;hydrochloride?
The InChIKey is NIBVEFRJDFVQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O.ClH/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18;/h3-6,12-13,17,25H,1-2,7-11H2;1H.
What are the key properties of 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride?
1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride has a molecular weight of 384.86 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol;hydrochloride is sourced from PubChem (CID 3086514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).