1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol

C22H24F2N4O — CID 15729901

IUPAC1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
SMILESOC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12
InChIInChI=1S/C22H24F2N4O/c23-16-14-25-22(26-15-16)28-12-10-27(11-13-28)9-3-6-21(29)19-7-8-20(24)18-5-2-1-4-17(18)19/h1-2,4-5,7-8,14-15,21,29H,3,6,9-13H2
InChIKeyOEFVEVVRLIJZJF-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.54
Rot. Bonds6

About 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol

1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol (PubChem CID 15729901) has the molecular formula C22H24F2N4O and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol.

Molecular Properties

Compound Name1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
PubChem CID15729901
Molecular FormulaC22H24F2N4O
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
SMILESOC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12
InChIInChI=1S/C22H24F2N4O/c23-16-14-25-22(26-15-16)28-12-10-27(11-13-28)9-3-6-21(29)19-7-8-20(24)18-5-2-1-4-17(18)19/h1-2,4-5,7-8,14-15,21,29H,3,6,9-13H2
InChIKeyOEFVEVVRLIJZJF-UHFFFAOYSA-N
XLogP3.54
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol?
The IUPAC name of 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol (CID 15729901) is 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol.
What is the SMILES notation for 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol?
The canonical SMILES for 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol is OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12.
What is the InChIKey of 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol?
The InChIKey is OEFVEVVRLIJZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O/c23-16-14-25-22(26-15-16)28-12-10-27(11-13-28)9-3-6-21(29)19-7-8-20(24)18-5-2-1-4-17(18)19/h1-2,4-5,7-8,14-15,21,29H,3,6,9-13H2.
What are the key properties of 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol?
1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol has a molecular weight of 398.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol is sourced from PubChem (CID 15729901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).