1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C14H18F3N3O5 — CID 154857273

IUPAC1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccnc(N2CCCC(C)(C(=O)O)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O3.C2HF3O2/c1-12(10(16)17)5-3-7-15(8-12)11-13-6-4-9(14-11)18-2;3-2(4,5)1(6)7/h4,6H,3,5,7-8H2,1-2H3,(H,16,17);(H,6,7)
InChIKeyRXCNWMCYIBFMQP-UHFFFAOYSA-N
MW365.31 g/mol
LogP1.81
Rot. Bonds3

About 1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154857273) has the molecular formula C14H18F3N3O5 and a molecular weight of 365.31 g/mol. Its IUPAC name is 1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154857273
Molecular FormulaC14H18F3N3O5
Molecular Weight365.31 g/mol
Exact Mass365.12
IUPAC Name1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccnc(N2CCCC(C)(C(=O)O)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O3.C2HF3O2/c1-12(10(16)17)5-3-7-15(8-12)11-13-6-4-9(14-11)18-2;3-2(4,5)1(6)7/h4,6H,3,5,7-8H2,1-2H3,(H,16,17);(H,6,7)
InChIKeyRXCNWMCYIBFMQP-UHFFFAOYSA-N
XLogP1.81
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 154857273) is 1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is COc1ccnc(N2CCCC(C)(C(=O)O)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RXCNWMCYIBFMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.C2HF3O2/c1-12(10(16)17)5-3-7-15(8-12)11-13-6-4-9(14-11)18-2;3-2(4,5)1(6)7/h4,6H,3,5,7-8H2,1-2H3,(H,16,17);(H,6,7).
What are the key properties of 1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 365.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxypyrimidin-2-yl)-3-methylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154857273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).