ethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate

C14H17F4N3O2 — CID 175401703

IUPACethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ncc(C(F)(F)F)cn2)C(F)C1
InChIInChI=1S/C14H17F4N3O2/c1-2-23-12(22)6-9-3-4-21(11(15)5-9)13-19-7-10(8-20-13)14(16,17)18/h7-9,11H,2-6H2,1H3
InChIKeySPPSDDYZXOJKTH-UHFFFAOYSA-N
MW335.30 g/mol
LogP2.96
Rot. Bonds4

About ethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate

ethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate (PubChem CID 175401703) has the molecular formula C14H17F4N3O2 and a molecular weight of 335.30 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate
PubChem CID175401703
Molecular FormulaC14H17F4N3O2
Molecular Weight335.30 g/mol
Exact Mass335.13
IUPAC Nameethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ncc(C(F)(F)F)cn2)C(F)C1
InChIInChI=1S/C14H17F4N3O2/c1-2-23-12(22)6-9-3-4-21(11(15)5-9)13-19-7-10(8-20-13)14(16,17)18/h7-9,11H,2-6H2,1H3
InChIKeySPPSDDYZXOJKTH-UHFFFAOYSA-N
XLogP2.96
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate (CID 175401703) is ethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(c2ncc(C(F)(F)F)cn2)C(F)C1.
What is the InChIKey of ethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate?
The InChIKey is SPPSDDYZXOJKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4N3O2/c1-2-23-12(22)6-9-3-4-21(11(15)5-9)13-19-7-10(8-20-13)14(16,17)18/h7-9,11H,2-6H2,1H3.
What are the key properties of ethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate?
ethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate has a molecular weight of 335.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 175401703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).