2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C16H16F3N3O4S — CID 167850529

IUPAC2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccnc(N2CCC(c3cccs3)CC2)n1
InChIInChI=1S/C14H15N3O2S.C2HF3O2/c18-13(19)11-3-6-15-14(16-11)17-7-4-10(5-8-17)12-2-1-9-20-12;3-2(4,5)1(6)7/h1-3,6,9-10H,4-5,7-8H2,(H,18,19);(H,6,7)
InChIKeyRMYJDCYKXCEVHH-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.25
Rot. Bonds3

About 2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167850529) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167850529
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC Name2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccnc(N2CCC(c3cccs3)CC2)n1
InChIInChI=1S/C14H15N3O2S.C2HF3O2/c18-13(19)11-3-6-15-14(16-11)17-7-4-10(5-8-17)12-2-1-9-20-12;3-2(4,5)1(6)7/h1-3,6,9-10H,4-5,7-8H2,(H,18,19);(H,6,7)
InChIKeyRMYJDCYKXCEVHH-UHFFFAOYSA-N
XLogP3.25
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167850529) is 2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccnc(N2CCC(c3cccs3)CC2)n1.
What is the InChIKey of 2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RMYJDCYKXCEVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S.C2HF3O2/c18-13(19)11-3-6-15-14(16-11)17-7-4-10(5-8-17)12-2-1-9-20-12;3-2(4,5)1(6)7/h1-3,6,9-10H,4-5,7-8H2,(H,18,19);(H,6,7).
What are the key properties of 2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 403.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-thiophen-2-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167850529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).