(3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol

C13H18F3N3O2 — CID 56895739

IUPAC(3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCc1nc(C(F)(F)F)nc(N2CC[C@H](CO)[C@@H](O)C2)c1C
InChIInChI=1S/C13H18F3N3O2/c1-7-8(2)17-12(13(14,15)16)18-11(7)19-4-3-9(6-20)10(21)5-19/h9-10,20-21H,3-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyJFGUDYOATPTKEI-ZJUUUORDSA-N
MW305.30 g/mol
LogP1.29
Rot. Bonds2

About (3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol

(3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 56895739) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is (3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID56895739
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name(3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCc1nc(C(F)(F)F)nc(N2CC[C@H](CO)[C@@H](O)C2)c1C
InChIInChI=1S/C13H18F3N3O2/c1-7-8(2)17-12(13(14,15)16)18-11(7)19-4-3-9(6-20)10(21)5-19/h9-10,20-21H,3-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyJFGUDYOATPTKEI-ZJUUUORDSA-N
XLogP1.29
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol (CID 56895739) is (3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol is Cc1nc(C(F)(F)F)nc(N2CC[C@H](CO)[C@@H](O)C2)c1C.
What is the InChIKey of (3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is JFGUDYOATPTKEI-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-7-8(2)17-12(13(14,15)16)18-11(7)19-4-3-9(6-20)10(21)5-19/h9-10,20-21H,3-6H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol?
(3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 305.30 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 56895739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).