1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate

C12H13F3N3O2- — CID 7017858

IUPAC1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCc1cc(C(F)(F)F)nc(N2CCC(C(=O)[O-])CC2)n1
InChIInChI=1S/C12H14F3N3O2/c1-7-6-9(12(13,14)15)17-11(16-7)18-4-2-8(3-5-18)10(19)20/h6,8H,2-5H2,1H3,(H,19,20)/p-1
InChIKeyDNHULROXXDYNPF-UHFFFAOYSA-M
MW288.25 g/mol
LogP0.77
Rot. Bonds2

About 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate

1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 7017858) has the molecular formula C12H13F3N3O2- and a molecular weight of 288.25 g/mol. Its IUPAC name is 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID7017858
Molecular FormulaC12H13F3N3O2-
Molecular Weight288.25 g/mol
Exact Mass288.10
IUPAC Name1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCc1cc(C(F)(F)F)nc(N2CCC(C(=O)[O-])CC2)n1
InChIInChI=1S/C12H14F3N3O2/c1-7-6-9(12(13,14)15)17-11(16-7)18-4-2-8(3-5-18)10(19)20/h6,8H,2-5H2,1H3,(H,19,20)/p-1
InChIKeyDNHULROXXDYNPF-UHFFFAOYSA-M
XLogP0.77
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate (CID 7017858) is 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate is Cc1cc(C(F)(F)F)nc(N2CCC(C(=O)[O-])CC2)n1.
What is the InChIKey of 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is DNHULROXXDYNPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14F3N3O2/c1-7-6-9(12(13,14)15)17-11(16-7)18-4-2-8(3-5-18)10(19)20/h6,8H,2-5H2,1H3,(H,19,20)/p-1.
What are the key properties of 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate?
1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 288.25 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 7017858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).