2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid

C21H25F2N3O3 — CID 121446808

IUPAC2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid
SMILESCCCOc1cc(C)nc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C21H25F2N3O3/c1-3-8-29-18-9-13(2)24-21(25-18)15-11-16(22)20(17(23)12-15)26-6-4-14(5-7-26)10-19(27)28/h9,11-12,14H,3-8,10H2,1-2H3,(H,27,28)
InChIKeyXFTHCSSAPCPLFQ-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.21
Rot. Bonds7

About 2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid

2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 121446808) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid
PubChem CID121446808
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid
SMILESCCCOc1cc(C)nc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C21H25F2N3O3/c1-3-8-29-18-9-13(2)24-21(25-18)15-11-16(22)20(17(23)12-15)26-6-4-14(5-7-26)10-19(27)28/h9,11-12,14H,3-8,10H2,1-2H3,(H,27,28)
InChIKeyXFTHCSSAPCPLFQ-UHFFFAOYSA-N
XLogP4.21
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid (CID 121446808) is 2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid is CCCOc1cc(C)nc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1.
What is the InChIKey of 2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is XFTHCSSAPCPLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-3-8-29-18-9-13(2)24-21(25-18)15-11-16(22)20(17(23)12-15)26-6-4-14(5-7-26)10-19(27)28/h9,11-12,14H,3-8,10H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid?
2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 405.45 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121446808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).