1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C14H17F3N4O5 — CID 175877491

IUPAC1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC(C(=O)O)CC2)nc1C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N4O3.C2HF3O2/c1-7-6-14-12(15-9(7)10(13)17)16-4-2-8(3-5-16)11(18)19;3-2(4,5)1(6)7/h6,8H,2-5H2,1H3,(H2,13,17)(H,18,19);(H,6,7)
InChIKeyPMPBUDMAPJXGEV-UHFFFAOYSA-N
MW378.31 g/mol
LogP0.82
Rot. Bonds3

About 1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175877491) has the molecular formula C14H17F3N4O5 and a molecular weight of 378.31 g/mol. Its IUPAC name is 1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175877491
Molecular FormulaC14H17F3N4O5
Molecular Weight378.31 g/mol
Exact Mass378.12
IUPAC Name1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC(C(=O)O)CC2)nc1C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N4O3.C2HF3O2/c1-7-6-14-12(15-9(7)10(13)17)16-4-2-8(3-5-16)11(18)19;3-2(4,5)1(6)7/h6,8H,2-5H2,1H3,(H2,13,17)(H,18,19);(H,6,7)
InChIKeyPMPBUDMAPJXGEV-UHFFFAOYSA-N
XLogP0.82
TPSA146.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175877491) is 1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC(C(=O)O)CC2)nc1C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PMPBUDMAPJXGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3.C2HF3O2/c1-7-6-14-12(15-9(7)10(13)17)16-4-2-8(3-5-16)11(18)19;3-2(4,5)1(6)7/h6,8H,2-5H2,1H3,(H2,13,17)(H,18,19);(H,6,7).
What are the key properties of 1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 378.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamoyl-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175877491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).