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

C32H31F2N3O5 — CID 156506239

IUPAC2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid
SMILESO=C(O)CC1(O)CCN(c2c(F)cc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C32H31F2N3O5/c33-25-17-24(18-26(34)30(25)37-15-13-32(40,14-16-37)19-29(38)39)35-27-11-12-28(41-20-22-7-3-1-4-8-22)36-31(27)42-21-23-9-5-2-6-10-23/h1-12,17-18,35,40H,13-16,19-21H2,(H,38,39)
InChIKeyJRIJRHGBVYKZQM-UHFFFAOYSA-N
MW575.61 g/mol
LogP6.07
Rot. Bonds11

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

2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid (PubChem CID 156506239) has the molecular formula C32H31F2N3O5 and a molecular weight of 575.61 g/mol. Its IUPAC name is 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid
PubChem CID156506239
Molecular FormulaC32H31F2N3O5
Molecular Weight575.61 g/mol
Exact Mass575.22
IUPAC Name2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid
SMILESO=C(O)CC1(O)CCN(c2c(F)cc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C32H31F2N3O5/c33-25-17-24(18-26(34)30(25)37-15-13-32(40,14-16-37)19-29(38)39)35-27-11-12-28(41-20-22-7-3-1-4-8-22)36-31(27)42-21-23-9-5-2-6-10-23/h1-12,17-18,35,40H,13-16,19-21H2,(H,38,39)
InChIKeyJRIJRHGBVYKZQM-UHFFFAOYSA-N
XLogP6.07
TPSA104.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid (CID 156506239) is 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid is O=C(O)CC1(O)CCN(c2c(F)cc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1.
What is the InChIKey of 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid?
The InChIKey is JRIJRHGBVYKZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O5/c33-25-17-24(18-26(34)30(25)37-15-13-32(40,14-16-37)19-29(38)39)35-27-11-12-28(41-20-22-7-3-1-4-8-22)36-31(27)42-21-23-9-5-2-6-10-23/h1-12,17-18,35,40H,13-16,19-21H2,(H,38,39).
What are the key properties of 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid?
2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid has a molecular weight of 575.61 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid is sourced from PubChem (CID 156506239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).