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

C22H28FN3O3 — CID 50995733

IUPAC2-[4-(2-fluoro-4-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(N2CCCCC2)nc1-c1ccc(OC)cc1F
InChIInChI=1S/C22H28FN3O3/c1-4-8-17(21(27)28)19-14(2)24-22(26-11-6-5-7-12-26)25-20(19)16-10-9-15(29-3)13-18(16)23/h9-10,13,17H,4-8,11-12H2,1-3H3,(H,27,28)
InChIKeyBBQWOFLTSBETBG-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.56
Rot. Bonds7

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

2-[4-(2-fluoro-4-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid (PubChem CID 50995733) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-[4-(2-fluoro-4-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-(2-fluoro-4-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid
PubChem CID50995733
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name2-[4-(2-fluoro-4-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(N2CCCCC2)nc1-c1ccc(OC)cc1F
InChIInChI=1S/C22H28FN3O3/c1-4-8-17(21(27)28)19-14(2)24-22(26-11-6-5-7-12-26)25-20(19)16-10-9-15(29-3)13-18(16)23/h9-10,13,17H,4-8,11-12H2,1-3H3,(H,27,28)
InChIKeyBBQWOFLTSBETBG-UHFFFAOYSA-N
XLogP4.56
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-4-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid?
The IUPAC name of 2-[4-(2-fluoro-4-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid (CID 50995733) is 2-[4-(2-fluoro-4-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid.
What is the SMILES notation for 2-[4-(2-fluoro-4-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid?
The canonical SMILES for 2-[4-(2-fluoro-4-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc(N2CCCCC2)nc1-c1ccc(OC)cc1F.
What is the InChIKey of 2-[4-(2-fluoro-4-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid?
The InChIKey is BBQWOFLTSBETBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-4-8-17(21(27)28)19-14(2)24-22(26-11-6-5-7-12-26)25-20(19)16-10-9-15(29-3)13-18(16)23/h9-10,13,17H,4-8,11-12H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-(2-fluoro-4-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid?
2-[4-(2-fluoro-4-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid has a molecular weight of 401.48 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-4-methoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid is sourced from PubChem (CID 50995733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).