2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid

C21H25ClFN3O2 — CID 50997146

IUPAC2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(N2CCCCC2)nc1-c1ccc(Cl)cc1F
InChIInChI=1S/C21H25ClFN3O2/c1-3-7-16(20(27)28)18-13(2)24-21(26-10-5-4-6-11-26)25-19(18)15-9-8-14(22)12-17(15)23/h8-9,12,16H,3-7,10-11H2,1-2H3,(H,27,28)
InChIKeyDNXOZBFPOYCOGN-UHFFFAOYSA-N
MW405.90 g/mol
LogP5.20
Rot. Bonds6

About 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid

2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid (PubChem CID 50997146) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid
PubChem CID50997146
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC Name2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(N2CCCCC2)nc1-c1ccc(Cl)cc1F
InChIInChI=1S/C21H25ClFN3O2/c1-3-7-16(20(27)28)18-13(2)24-21(26-10-5-4-6-11-26)25-19(18)15-9-8-14(22)12-17(15)23/h8-9,12,16H,3-7,10-11H2,1-2H3,(H,27,28)
InChIKeyDNXOZBFPOYCOGN-UHFFFAOYSA-N
XLogP5.20
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.90
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid?
The IUPAC name of 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid (CID 50997146) is 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid.
What is the SMILES notation for 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid?
The canonical SMILES for 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc(N2CCCCC2)nc1-c1ccc(Cl)cc1F.
What is the InChIKey of 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid?
The InChIKey is DNXOZBFPOYCOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O2/c1-3-7-16(20(27)28)18-13(2)24-21(26-10-5-4-6-11-26)25-19(18)15-9-8-14(22)12-17(15)23/h8-9,12,16H,3-7,10-11H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid?
2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid has a molecular weight of 405.90 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluorophenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid is sourced from PubChem (CID 50997146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).