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

C20H22F4N4O2 — CID 118958528

IUPAC4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
SMILESOC1(CNC2CC2)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H22F4N4O2/c21-13-2-1-3-15(10-13)30-17-11-16(20(22,23)24)26-18(27-17)28-8-6-19(29,7-9-28)12-25-14-4-5-14/h1-3,10-11,14,25,29H,4-9,12H2
InChIKeyPSJGFAIPMGIRNZ-UHFFFAOYSA-N
MW426.41 g/mol
LogP3.51
Rot. Bonds6

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

4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol (PubChem CID 118958528) has the molecular formula C20H22F4N4O2 and a molecular weight of 426.41 g/mol. Its IUPAC name is 4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
PubChem CID118958528
Molecular FormulaC20H22F4N4O2
Molecular Weight426.41 g/mol
Exact Mass426.17
IUPAC Name4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
SMILESOC1(CNC2CC2)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H22F4N4O2/c21-13-2-1-3-15(10-13)30-17-11-16(20(22,23)24)26-18(27-17)28-8-6-19(29,7-9-28)12-25-14-4-5-14/h1-3,10-11,14,25,29H,4-9,12H2
InChIKeyPSJGFAIPMGIRNZ-UHFFFAOYSA-N
XLogP3.51
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol with MolForge

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Related Compounds

N-benzyl-4-(2-fluorophenoxy)-6-methylpyrimidin-2-amine
CID 697244
US9920053, Example 23
CID 118958205
US9920053, Example 11
CID 118958207
US9920053, Example 35
CID 118958271
US9920053, Example 33
CID 118958401
US9920053, Example 7
CID 118958406
US9920053, Example 22
CID 118958417
US9920053, Example 39
CID 118958421
US9920053, Example 20
CID 118958436
US9920053, Example 24
CID 118958437
US9920053, Example 34
CID 118958438
US9920053, Example 5
CID 118958439

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol (CID 118958528) is 4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol is OC1(CNC2CC2)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is PSJGFAIPMGIRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O2/c21-13-2-1-3-15(10-13)30-17-11-16(20(22,23)24)26-18(27-17)28-8-6-19(29,7-9-28)12-25-14-4-5-14/h1-3,10-11,14,25,29H,4-9,12H2.
What are the key properties of 4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol?
4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 426.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 118958528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).