1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

C22H23F3N4OS — CID 3228627

IUPAC1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1cc(NCc2cccs2)nc(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C22H23F3N4OS/c1-15-12-19(26-14-18-6-3-11-31-18)28-20(27-15)29-9-7-21(30,8-10-29)16-4-2-5-17(13-16)22(23,24)25/h2-6,11-13,30H,7-10,14H2,1H3,(H,26,27,28)
InChIKeyXHMLGCXEBRYSFY-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.97
Rot. Bonds5

About 1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 3228627) has the molecular formula C22H23F3N4OS and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID3228627
Molecular FormulaC22H23F3N4OS
Molecular Weight448.51 g/mol
Exact Mass448.15
IUPAC Name1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1cc(NCc2cccs2)nc(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C22H23F3N4OS/c1-15-12-19(26-14-18-6-3-11-31-18)28-20(27-15)29-9-7-21(30,8-10-29)16-4-2-5-17(13-16)22(23,24)25/h2-6,11-13,30H,7-10,14H2,1H3,(H,26,27,28)
InChIKeyXHMLGCXEBRYSFY-UHFFFAOYSA-N
XLogP4.97
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 3228627) is 1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is Cc1cc(NCc2cccs2)nc(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is XHMLGCXEBRYSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4OS/c1-15-12-19(26-14-18-6-3-11-31-18)28-20(27-15)29-9-7-21(30,8-10-29)16-4-2-5-17(13-16)22(23,24)25/h2-6,11-13,30H,7-10,14H2,1H3,(H,26,27,28).
What are the key properties of 1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 448.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-(thiophen-2-ylmethylamino)pyrimidin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 3228627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).