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

C34H35FN2O4 — CID 167027297

IUPACethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluorophenyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C34H35FN2O4/c1-2-39-33(38)21-25-17-19-37(20-18-25)28-13-14-29(31(35)22-28)30-15-16-32(40-23-26-9-5-3-6-10-26)36-34(30)41-24-27-11-7-4-8-12-27/h3-16,22,25H,2,17-21,23-24H2,1H3
InChIKeyJTAZMKKMFOFSDP-UHFFFAOYSA-N
MW554.66 g/mol
LogP7.22
Rot. Bonds11

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

ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluorophenyl]piperidin-4-yl]acetate (PubChem CID 167027297) has the molecular formula C34H35FN2O4 and a molecular weight of 554.66 g/mol. Its IUPAC name is ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluorophenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluorophenyl]piperidin-4-yl]acetate
PubChem CID167027297
Molecular FormulaC34H35FN2O4
Molecular Weight554.66 g/mol
Exact Mass554.26
IUPAC Nameethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluorophenyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C34H35FN2O4/c1-2-39-33(38)21-25-17-19-37(20-18-25)28-13-14-29(31(35)22-28)30-15-16-32(40-23-26-9-5-3-6-10-26)36-34(30)41-24-27-11-7-4-8-12-27/h3-16,22,25H,2,17-21,23-24H2,1H3
InChIKeyJTAZMKKMFOFSDP-UHFFFAOYSA-N
XLogP7.22
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 57.22
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-fluorophenyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluorophenyl]piperidin-4-yl]acetate (CID 167027297) is ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluorophenyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluorophenyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluorophenyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)CC1.
What is the InChIKey of ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluorophenyl]piperidin-4-yl]acetate?
The InChIKey is JTAZMKKMFOFSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O4/c1-2-39-33(38)21-25-17-19-37(20-18-25)28-13-14-29(31(35)22-28)30-15-16-32(40-23-26-9-5-3-6-10-26)36-34(30)41-24-27-11-7-4-8-12-27/h3-16,22,25H,2,17-21,23-24H2,1H3.
What are the key properties of ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluorophenyl]piperidin-4-yl]acetate?
ethyl 2-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluorophenyl]piperidin-4-yl]acetate has a molecular weight of 554.66 g/mol, XLogP of 7.22, 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-fluorophenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 167027297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).