1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid

C11H11F3N4O3 — CID 162376350

IUPAC1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid
SMILESNC(=O)c1ccnc(N2CCC(F)(C(=O)O)C(F)(F)C2)n1
InChIInChI=1S/C11H11F3N4O3/c12-10(8(20)21)2-4-18(5-11(10,13)14)9-16-3-1-6(17-9)7(15)19/h1,3H,2,4-5H2,(H2,15,19)(H,20,21)
InChIKeyUWYUERZWGAJTJN-UHFFFAOYSA-N
MW304.23 g/mol
LogP0.21
Rot. Bonds3

About 1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid

1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid (PubChem CID 162376350) has the molecular formula C11H11F3N4O3 and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid
PubChem CID162376350
Molecular FormulaC11H11F3N4O3
Molecular Weight304.23 g/mol
Exact Mass304.08
IUPAC Name1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid
SMILESNC(=O)c1ccnc(N2CCC(F)(C(=O)O)C(F)(F)C2)n1
InChIInChI=1S/C11H11F3N4O3/c12-10(8(20)21)2-4-18(5-11(10,13)14)9-16-3-1-6(17-9)7(15)19/h1,3H,2,4-5H2,(H2,15,19)(H,20,21)
InChIKeyUWYUERZWGAJTJN-UHFFFAOYSA-N
XLogP0.21
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic Acid
CID 2777798
N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]pyrimidine-4-carboxamide
CID 95193160
(2-Amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid
CID 67137685
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 89480974
Piperazin-1-yl-[2-(trifluoromethyl)pyrimidin-4-yl]methanone
CID 110833891
2-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide
CID 140726353
2-(1,1,1-Trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide
CID 140726356
(3-Fluoropiperidin-1-yl)-[2-(trifluoromethyl)pyrimidin-4-yl]methanone
CID 141316566
2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 155612825
Pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 160922630
Bis(2,2,2-trifluoroacetic acid);2-(trifluoromethyl)pyrimidine-4-carboxamide
CID 162319391
1-(4-Carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylic acid
CID 162376264

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid (CID 162376350) is 1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid is NC(=O)c1ccnc(N2CCC(F)(C(=O)O)C(F)(F)C2)n1.
What is the InChIKey of 1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid?
The InChIKey is UWYUERZWGAJTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O3/c12-10(8(20)21)2-4-18(5-11(10,13)14)9-16-3-1-6(17-9)7(15)19/h1,3H,2,4-5H2,(H2,15,19)(H,20,21).
What are the key properties of 1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid?
1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid has a molecular weight of 304.23 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid is sourced from PubChem (CID 162376350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).