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

C34H34F2N2O4 — CID 166947425

IUPACethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C34H34F2N2O4/c1-2-40-32(39)19-24-15-17-38(18-16-24)27-20-29(35)33(30(36)21-27)28-13-14-31(41-22-25-9-5-3-6-10-25)37-34(28)42-23-26-11-7-4-8-12-26/h3-14,20-21,24H,2,15-19,22-23H2,1H3
InChIKeyMDRBWQNDZNXYHQ-UHFFFAOYSA-N
MW572.65 g/mol
LogP7.35
Rot. Bonds11

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

ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetate (PubChem CID 166947425) has the molecular formula C34H34F2N2O4 and a molecular weight of 572.65 g/mol. Its IUPAC name is ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetate
PubChem CID166947425
Molecular FormulaC34H34F2N2O4
Molecular Weight572.65 g/mol
Exact Mass572.25
IUPAC Nameethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C34H34F2N2O4/c1-2-40-32(39)19-24-15-17-38(18-16-24)27-20-29(35)33(30(36)21-27)28-13-14-31(41-22-25-9-5-3-6-10-25)37-34(28)42-23-26-11-7-4-8-12-26/h3-14,20-21,24H,2,15-19,22-23H2,1H3
InChIKeyMDRBWQNDZNXYHQ-UHFFFAOYSA-N
XLogP7.35
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetate (CID 166947425) is ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1.
What is the InChIKey of ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetate?
The InChIKey is MDRBWQNDZNXYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N2O4/c1-2-40-32(39)19-24-15-17-38(18-16-24)27-20-29(35)33(30(36)21-27)28-13-14-31(41-22-25-9-5-3-6-10-25)37-34(28)42-23-26-11-7-4-8-12-26/h3-14,20-21,24H,2,15-19,22-23H2,1H3.
What are the key properties of ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetate?
ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetate has a molecular weight of 572.65 g/mol, XLogP of 7.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 166947425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).