2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid

C16H16FN3O2 — CID 42669992

IUPAC2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(F)cc2)nc1N1CCCCC1
InChIInChI=1S/C16H16FN3O2/c17-12-6-4-11(5-7-12)14-18-10-13(16(21)22)15(19-14)20-8-2-1-3-9-20/h4-7,10H,1-3,8-9H2,(H,21,22)
InChIKeyPIJMNJPABSNKAA-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.97
Rot. Bonds3

About 2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid

2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid (PubChem CID 42669992) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
PubChem CID42669992
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(F)cc2)nc1N1CCCCC1
InChIInChI=1S/C16H16FN3O2/c17-12-6-4-11(5-7-12)14-18-10-13(16(21)22)15(19-14)20-8-2-1-3-9-20/h4-7,10H,1-3,8-9H2,(H,21,22)
InChIKeyPIJMNJPABSNKAA-UHFFFAOYSA-N
XLogP2.97
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid (CID 42669992) is 2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccc(F)cc2)nc1N1CCCCC1.
What is the InChIKey of 2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The InChIKey is PIJMNJPABSNKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c17-12-6-4-11(5-7-12)14-18-10-13(16(21)22)15(19-14)20-8-2-1-3-9-20/h4-7,10H,1-3,8-9H2,(H,21,22).
What are the key properties of 2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 42669992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).