2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid

C21H24F2N2O3 — CID 121447002

IUPAC2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)Oc1cccc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C21H24F2N2O3/c1-13(2)28-19-5-3-4-18(24-19)15-11-16(22)21(17(23)12-15)25-8-6-14(7-9-25)10-20(26)27/h3-5,11-14H,6-10H2,1-2H3,(H,26,27)
InChIKeyQYJJRZPCABWJRH-UHFFFAOYSA-N
MW390.43 g/mol
LogP4.51
Rot. Bonds6

About 2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid

2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 121447002) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID121447002
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Name2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)Oc1cccc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C21H24F2N2O3/c1-13(2)28-19-5-3-4-18(24-19)15-11-16(22)21(17(23)12-15)25-8-6-14(7-9-25)10-20(26)27/h3-5,11-14H,6-10H2,1-2H3,(H,26,27)
InChIKeyQYJJRZPCABWJRH-UHFFFAOYSA-N
XLogP4.51
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid (CID 121447002) is 2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid is CC(C)Oc1cccc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1.
What is the InChIKey of 2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is QYJJRZPCABWJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c1-13(2)28-19-5-3-4-18(24-19)15-11-16(22)21(17(23)12-15)25-8-6-14(7-9-25)10-20(26)27/h3-5,11-14H,6-10H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid?
2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 390.43 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).