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

C13H16F3N3O2 — CID 64585502

IUPACmethyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O2/c1-21-11(20)8-9-4-2-3-7-19(9)12-17-6-5-10(18-12)13(14,15)16/h5-6,9H,2-4,7-8H2,1H3
InChIKeyYUYSVRGOOQAUPO-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.42
Rot. Bonds3

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

methyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate (PubChem CID 64585502) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is methyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate
PubChem CID64585502
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Namemethyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O2/c1-21-11(20)8-9-4-2-3-7-19(9)12-17-6-5-10(18-12)13(14,15)16/h5-6,9H,2-4,7-8H2,1H3
InChIKeyYUYSVRGOOQAUPO-UHFFFAOYSA-N
XLogP2.42
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate (CID 64585502) is methyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate is COC(=O)CC1CCCCN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate?
The InChIKey is YUYSVRGOOQAUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-21-11(20)8-9-4-2-3-7-19(9)12-17-6-5-10(18-12)13(14,15)16/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of methyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate?
methyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate has a molecular weight of 303.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]acetate is sourced from PubChem (CID 64585502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).