1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol

C18H20F4N4O2 — CID 118958439

IUPAC1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol
SMILESCNCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H20F4N4O2/c1-23-11-17(27)5-7-26(8-6-17)16-24-14(18(20,21)22)10-15(25-16)28-13-4-2-3-12(19)9-13/h2-4,9-10,23,27H,5-8,11H2,1H3
InChIKeyZLISGDJBRPIOSW-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.98
Rot. Bonds5

About 1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol

1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol (PubChem CID 118958439) has the molecular formula C18H20F4N4O2 and a molecular weight of 400.38 g/mol. Its IUPAC name is 1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol
PubChem CID118958439
Molecular FormulaC18H20F4N4O2
Molecular Weight400.38 g/mol
Exact Mass400.15
IUPAC Name1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol
SMILESCNCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H20F4N4O2/c1-23-11-17(27)5-7-26(8-6-17)16-24-14(18(20,21)22)10-15(25-16)28-13-4-2-3-12(19)9-13/h2-4,9-10,23,27H,5-8,11H2,1H3
InChIKeyZLISGDJBRPIOSW-UHFFFAOYSA-N
XLogP2.98
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol?
The IUPAC name of 1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol (CID 118958439) is 1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol.
What is the SMILES notation for 1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol?
The canonical SMILES for 1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol is CNCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol?
The InChIKey is ZLISGDJBRPIOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O2/c1-23-11-17(27)5-7-26(8-6-17)16-24-14(18(20,21)22)10-15(25-16)28-13-4-2-3-12(19)9-13/h2-4,9-10,23,27H,5-8,11H2,1H3.
What are the key properties of 1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol?
1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol has a molecular weight of 400.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-(methylaminomethyl)piperidin-4-ol is sourced from PubChem (CID 118958439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).