methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate

C18H19F3N4O3 — CID 133398855

IUPACmethyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate
SMILESCOC(=O)C(O)C1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C18H19F3N4O3/c1-28-17(27)15(26)11-4-7-25(8-5-11)14-9-13(18(19,20)21)23-16(24-14)12-3-2-6-22-10-12/h2-3,6,9-11,15,26H,4-5,7-8H2,1H3
InChIKeyHWZGZPAWOPPQAS-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate

methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate (PubChem CID 133398855) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate
PubChem CID133398855
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Namemethyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate
SMILESCOC(=O)C(O)C1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C18H19F3N4O3/c1-28-17(27)15(26)11-4-7-25(8-5-11)14-9-13(18(19,20)21)23-16(24-14)12-3-2-6-22-10-12/h2-3,6,9-11,15,26H,4-5,7-8H2,1H3
InChIKeyHWZGZPAWOPPQAS-UHFFFAOYSA-N
XLogP2.31
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate (CID 133398855) is methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate is COC(=O)C(O)C1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CC1.
What is the InChIKey of methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate?
The InChIKey is HWZGZPAWOPPQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-28-17(27)15(26)11-4-7-25(8-5-11)14-9-13(18(19,20)21)23-16(24-14)12-3-2-6-22-10-12/h2-3,6,9-11,15,26H,4-5,7-8H2,1H3.
What are the key properties of methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate?
methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate has a molecular weight of 396.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 133398855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).