2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid

C22H24ClFN2O3 — CID 121446903

IUPAC2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cccc(OC4CCC4)n3)cc2Cl)CC1
InChIInChI=1S/C22H24ClFN2O3/c23-17-12-15(19-5-2-6-20(25-19)29-16-3-1-4-16)13-18(24)22(17)26-9-7-14(8-10-26)11-21(27)28/h2,5-6,12-14,16H,1,3-4,7-11H2,(H,27,28)
InChIKeyJVSPTYKLBOILBP-UHFFFAOYSA-N
MW418.90 g/mol
LogP5.16
Rot. Bonds6

About 2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid

2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121446903) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is 2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121446903
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cccc(OC4CCC4)n3)cc2Cl)CC1
InChIInChI=1S/C22H24ClFN2O3/c23-17-12-15(19-5-2-6-20(25-19)29-16-3-1-4-16)13-18(24)22(17)26-9-7-14(8-10-26)11-21(27)28/h2,5-6,12-14,16H,1,3-4,7-11H2,(H,27,28)
InChIKeyJVSPTYKLBOILBP-UHFFFAOYSA-N
XLogP5.16
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid (CID 121446903) is 2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-c3cccc(OC4CCC4)n3)cc2Cl)CC1.
What is the InChIKey of 2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is JVSPTYKLBOILBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c23-17-12-15(19-5-2-6-20(25-19)29-16-3-1-4-16)13-18(24)22(17)26-9-7-14(8-10-26)11-21(27)28/h2,5-6,12-14,16H,1,3-4,7-11H2,(H,27,28).
What are the key properties of 2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 418.90 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121446903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).