2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid

C32H30F2N2O4 — CID 166948120

IUPAC2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C32H30F2N2O4/c33-27-18-25(36-15-13-22(14-16-36)17-30(37)38)19-28(34)31(27)26-11-12-29(39-20-23-7-3-1-4-8-23)35-32(26)40-21-24-9-5-2-6-10-24/h1-12,18-19,22H,13-17,20-21H2,(H,37,38)
InChIKeyMHRNDULWPPSDNH-UHFFFAOYSA-N
MW544.60 g/mol
LogP6.88
Rot. Bonds10

About 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid

2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 166948120) has the molecular formula C32H30F2N2O4 and a molecular weight of 544.60 g/mol. Its IUPAC name is 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID166948120
Molecular FormulaC32H30F2N2O4
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Name2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C32H30F2N2O4/c33-27-18-25(36-15-13-22(14-16-36)17-30(37)38)19-28(34)31(27)26-11-12-29(39-20-23-7-3-1-4-8-23)35-32(26)40-21-24-9-5-2-6-10-24/h1-12,18-19,22H,13-17,20-21H2,(H,37,38)
InChIKeyMHRNDULWPPSDNH-UHFFFAOYSA-N
XLogP6.88
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid (CID 166948120) is 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1.
What is the InChIKey of 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is MHRNDULWPPSDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N2O4/c33-27-18-25(36-15-13-22(14-16-36)17-30(37)38)19-28(34)31(27)26-11-12-29(39-20-23-7-3-1-4-8-23)35-32(26)40-21-24-9-5-2-6-10-24/h1-12,18-19,22H,13-17,20-21H2,(H,37,38).
What are the key properties of 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 544.60 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 166948120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).