1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol

C18H20F4N4O2 — CID 2795665

IUPAC1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
SMILESOC(COc1ccc(F)cc1)CN1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H20F4N4O2/c19-13-1-3-15(4-2-13)28-12-14(27)11-25-7-9-26(10-8-25)17-23-6-5-16(24-17)18(20,21)22/h1-6,14,27H,7-12H2
InChIKeyYOJDDGIHBGIRMG-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.20
Rot. Bonds6

About 1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol

1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol (PubChem CID 2795665) has the molecular formula C18H20F4N4O2 and a molecular weight of 400.38 g/mol. Its IUPAC name is 1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
PubChem CID2795665
Molecular FormulaC18H20F4N4O2
Molecular Weight400.38 g/mol
Exact Mass400.15
IUPAC Name1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
SMILESOC(COc1ccc(F)cc1)CN1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H20F4N4O2/c19-13-1-3-15(4-2-13)28-12-14(27)11-25-7-9-26(10-8-25)17-23-6-5-16(24-17)18(20,21)22/h1-6,14,27H,7-12H2
InChIKeyYOJDDGIHBGIRMG-UHFFFAOYSA-N
XLogP2.20
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol (CID 2795665) is 1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol is OC(COc1ccc(F)cc1)CN1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The InChIKey is YOJDDGIHBGIRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O2/c19-13-1-3-15(4-2-13)28-12-14(27)11-25-7-9-26(10-8-25)17-23-6-5-16(24-17)18(20,21)22/h1-6,14,27H,7-12H2.
What are the key properties of 1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol has a molecular weight of 400.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 2795665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).