methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate

C13H15ClF3N3O2 — CID 175435585

IUPACmethyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1
InChIInChI=1S/C13H15ClF3N3O2/c1-22-11(21)6-8-2-4-20(5-3-8)10-7-9(13(15,16)17)18-12(14)19-10/h7-8H,2-6H2,1H3
InChIKeyDFWGYZUTEBWIPN-UHFFFAOYSA-N
MW337.73 g/mol
LogP2.93
Rot. Bonds3

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

methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate (PubChem CID 175435585) has the molecular formula C13H15ClF3N3O2 and a molecular weight of 337.73 g/mol. Its IUPAC name is methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate
PubChem CID175435585
Molecular FormulaC13H15ClF3N3O2
Molecular Weight337.73 g/mol
Exact Mass337.08
IUPAC Namemethyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1
InChIInChI=1S/C13H15ClF3N3O2/c1-22-11(21)6-8-2-4-20(5-3-8)10-7-9(13(15,16)17)18-12(14)19-10/h7-8H,2-6H2,1H3
InChIKeyDFWGYZUTEBWIPN-UHFFFAOYSA-N
XLogP2.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate (CID 175435585) is methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate is COC(=O)CC1CCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1.
What is the InChIKey of methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate?
The InChIKey is DFWGYZUTEBWIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O2/c1-22-11(21)6-8-2-4-20(5-3-8)10-7-9(13(15,16)17)18-12(14)19-10/h7-8H,2-6H2,1H3.
What are the key properties of methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate?
methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate has a molecular weight of 337.73 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 175435585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).