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

C22H24ClFN2O3 — CID 121447314

IUPAC2-[1-[2-chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cccc(OCC4CC4)n3)cc2Cl)CC1
InChIInChI=1S/C22H24ClFN2O3/c23-17-11-16(19-2-1-3-20(25-19)29-13-15-4-5-15)12-18(24)22(17)26-8-6-14(7-9-26)10-21(27)28/h1-3,11-12,14-15H,4-10,13H2,(H,27,28)
InChIKeyNJRHQJKCACGTMK-UHFFFAOYSA-N
MW418.90 g/mol
LogP5.02
Rot. Bonds7

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

2-[1-[2-chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121447314) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is 2-[1-[2-chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121447314
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name2-[1-[2-chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cccc(OCC4CC4)n3)cc2Cl)CC1
InChIInChI=1S/C22H24ClFN2O3/c23-17-11-16(19-2-1-3-20(25-19)29-13-15-4-5-15)12-18(24)22(17)26-8-6-14(7-9-26)10-21(27)28/h1-3,11-12,14-15H,4-10,13H2,(H,27,28)
InChIKeyNJRHQJKCACGTMK-UHFFFAOYSA-N
XLogP5.02
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 55.02
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-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid (CID 121447314) is 2-[1-[2-chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-c3cccc(OCC4CC4)n3)cc2Cl)CC1.
What is the InChIKey of 2-[1-[2-chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is NJRHQJKCACGTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c23-17-11-16(19-2-1-3-20(25-19)29-13-15-4-5-15)12-18(24)22(17)26-8-6-14(7-9-26)10-21(27)28/h1-3,11-12,14-15H,4-10,13H2,(H,27,28).
What are the key properties of 2-[1-[2-chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[2-chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 418.90 g/mol, XLogP of 5.02, 7 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-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).