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

C22H27F4N5O2 — CID 118958406

IUPAC4-(1,4-diazepan-1-ylmethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
SMILESOC1(CN2CCCNCC2)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C22H27F4N5O2/c23-16-3-1-4-17(13-16)33-19-14-18(22(24,25)26)28-20(29-19)31-10-5-21(32,6-11-31)15-30-9-2-7-27-8-12-30/h1,3-4,13-14,27,32H,2,5-12,15H2
InChIKeyMYMJLIYEKOEEJB-UHFFFAOYSA-N
MW469.48 g/mol
LogP3.05
Rot. Bonds5

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

4-(1,4-diazepan-1-ylmethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol (PubChem CID 118958406) has the molecular formula C22H27F4N5O2 and a molecular weight of 469.48 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-ylmethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-(1,4-diazepan-1-ylmethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
PubChem CID118958406
Molecular FormulaC22H27F4N5O2
Molecular Weight469.48 g/mol
Exact Mass469.21
IUPAC Name4-(1,4-diazepan-1-ylmethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
SMILESOC1(CN2CCCNCC2)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C22H27F4N5O2/c23-16-3-1-4-17(13-16)33-19-14-18(22(24,25)26)28-20(29-19)31-10-5-21(32,6-11-31)15-30-9-2-7-27-8-12-30/h1,3-4,13-14,27,32H,2,5-12,15H2
InChIKeyMYMJLIYEKOEEJB-UHFFFAOYSA-N
XLogP3.05
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-ylmethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 4-(1,4-diazepan-1-ylmethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol (CID 118958406) is 4-(1,4-diazepan-1-ylmethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 4-(1,4-diazepan-1-ylmethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 4-(1,4-diazepan-1-ylmethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol is OC1(CN2CCCNCC2)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-(1,4-diazepan-1-ylmethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is MYMJLIYEKOEEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4N5O2/c23-16-3-1-4-17(13-16)33-19-14-18(22(24,25)26)28-20(29-19)31-10-5-21(32,6-11-31)15-30-9-2-7-27-8-12-30/h1,3-4,13-14,27,32H,2,5-12,15H2.
What are the key properties of 4-(1,4-diazepan-1-ylmethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol?
4-(1,4-diazepan-1-ylmethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 469.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-ylmethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 118958406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).