1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol

C24H26F2N4O — CID 10002462

IUPAC1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol
SMILESOC(CCCN1CCN(c2ncccn2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H26F2N4O/c25-21-7-3-19(4-8-21)24(31,20-5-9-22(26)10-6-20)11-1-14-29-15-17-30(18-16-29)23-27-12-2-13-28-23/h2-10,12-13,31H,1,11,14-18H2
InChIKeyIIMKXNWBKIJTAL-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.59
Rot. Bonds7

About 1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol

1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol (PubChem CID 10002462) has the molecular formula C24H26F2N4O and a molecular weight of 424.50 g/mol. Its IUPAC name is 1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol.

Molecular Properties

Compound Name1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol
PubChem CID10002462
Molecular FormulaC24H26F2N4O
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol
SMILESOC(CCCN1CCN(c2ncccn2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H26F2N4O/c25-21-7-3-19(4-8-21)24(31,20-5-9-22(26)10-6-20)11-1-14-29-15-17-30(18-16-29)23-27-12-2-13-28-23/h2-10,12-13,31H,1,11,14-18H2
InChIKeyIIMKXNWBKIJTAL-UHFFFAOYSA-N
XLogP3.59
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol?
The IUPAC name of 1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol (CID 10002462) is 1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol.
What is the SMILES notation for 1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol?
The canonical SMILES for 1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol is OC(CCCN1CCN(c2ncccn2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol?
The InChIKey is IIMKXNWBKIJTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O/c25-21-7-3-19(4-8-21)24(31,20-5-9-22(26)10-6-20)11-1-14-29-15-17-30(18-16-29)23-27-12-2-13-28-23/h2-10,12-13,31H,1,11,14-18H2.
What are the key properties of 1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol?
1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol has a molecular weight of 424.50 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-ol is sourced from PubChem (CID 10002462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).