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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Related Compounds

Ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoate
CID 68846459
trans-4-{2-[Methyl-(4-trifluoromethyl-pyrimidin-2-yl)-amino]-ethyl}-cyclohexanecarboxylic acid
CID 69283186
[2-[1-(4-Methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 140543300
10-[4-(Trifluoromethyl)pyrimidin-2-yl]decanoic acid
CID 149689588
Ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 2774413
Methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate
CID 18526460
1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 19621498
Ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
Methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 60725846
2-[1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]ethanol
CID 60731961
Methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate
CID 60732154
7-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid
CID 62032064

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).