(2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid

C15H20ClFN4O2 — CID 87689726

IUPAC(2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C2CCNCC2)C[C@@H]1c1nc(Cl)ncc1F
InChIInChI=1S/C15H20ClFN4O2/c16-14-19-8-11(17)13(20-14)12-7-10(3-6-21(12)15(22)23)9-1-4-18-5-2-9/h8-10,12,18H,1-7H2,(H,22,23)/t10?,12-/m1/s1
InChIKeyHKEXRBPKCIYHCZ-TVKKRMFBSA-N
MW342.80 g/mol
LogP2.70
Rot. Bonds2

About (2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid

(2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid (PubChem CID 87689726) has the molecular formula C15H20ClFN4O2 and a molecular weight of 342.80 g/mol. Its IUPAC name is (2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid
PubChem CID87689726
Molecular FormulaC15H20ClFN4O2
Molecular Weight342.80 g/mol
Exact Mass342.13
IUPAC Name(2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C2CCNCC2)C[C@@H]1c1nc(Cl)ncc1F
InChIInChI=1S/C15H20ClFN4O2/c16-14-19-8-11(17)13(20-14)12-7-10(3-6-21(12)15(22)23)9-1-4-18-5-2-9/h8-10,12,18H,1-7H2,(H,22,23)/t10?,12-/m1/s1
InChIKeyHKEXRBPKCIYHCZ-TVKKRMFBSA-N
XLogP2.70
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid?
The IUPAC name of (2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid (CID 87689726) is (2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid is O=C(O)N1CCC(C2CCNCC2)C[C@@H]1c1nc(Cl)ncc1F.
What is the InChIKey of (2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid?
The InChIKey is HKEXRBPKCIYHCZ-TVKKRMFBSA-N. The full InChI is InChI=1S/C15H20ClFN4O2/c16-14-19-8-11(17)13(20-14)12-7-10(3-6-21(12)15(22)23)9-1-4-18-5-2-9/h8-10,12,18H,1-7H2,(H,22,23)/t10?,12-/m1/s1.
What are the key properties of (2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid?
(2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid has a molecular weight of 342.80 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chloro-5-fluoropyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 87689726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).