ethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate

C14H18F3N3O3 — CID 123942761

IUPACethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1(O)CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H18F3N3O3/c1-2-23-11(21)9-13(22)4-7-20(8-5-13)12-18-6-3-10(19-12)14(15,16)17/h3,6,22H,2,4-5,7-9H2,1H3
InChIKeyDYIBMHXEBMYUDE-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.78
Rot. Bonds4

About ethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate

ethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate (PubChem CID 123942761) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate
PubChem CID123942761
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Nameethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1(O)CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H18F3N3O3/c1-2-23-11(21)9-13(22)4-7-20(8-5-13)12-18-6-3-10(19-12)14(15,16)17/h3,6,22H,2,4-5,7-9H2,1H3
InChIKeyDYIBMHXEBMYUDE-UHFFFAOYSA-N
XLogP1.78
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate (CID 123942761) is ethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate is CCOC(=O)CC1(O)CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate?
The InChIKey is DYIBMHXEBMYUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-2-23-11(21)9-13(22)4-7-20(8-5-13)12-18-6-3-10(19-12)14(15,16)17/h3,6,22H,2,4-5,7-9H2,1H3.
What are the key properties of ethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate?
ethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate has a molecular weight of 333.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 123942761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).