5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine

C28H23F5N2O3 — CID 21262779

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine
SMILESFc1ccc(CCOc2ccc(C(Cc3ccncc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1
InChIInChI=1S/C28H23F5N2O3/c29-22-5-1-18(2-6-22)11-14-36-26-8-4-21(17-35-26)23(15-19-9-12-34-13-10-19)20-3-7-24(37-27(30)31)25(16-20)38-28(32)33/h1-10,12-13,16-17,23,27-28H,11,14-15H2
InChIKeyMTQUQUJUWPLAKV-UHFFFAOYSA-N
MW530.49 g/mol
LogP6.81
Rot. Bonds12

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine (PubChem CID 21262779) has the molecular formula C28H23F5N2O3 and a molecular weight of 530.49 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine.

Molecular Properties

Compound Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine
PubChem CID21262779
Molecular FormulaC28H23F5N2O3
Molecular Weight530.49 g/mol
Exact Mass530.16
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine
SMILESFc1ccc(CCOc2ccc(C(Cc3ccncc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1
InChIInChI=1S/C28H23F5N2O3/c29-22-5-1-18(2-6-22)11-14-36-26-8-4-21(17-35-26)23(15-19-9-12-34-13-10-19)20-3-7-24(37-27(30)31)25(16-20)38-28(32)33/h1-10,12-13,16-17,23,27-28H,11,14-15H2
InChIKeyMTQUQUJUWPLAKV-UHFFFAOYSA-N
XLogP6.81
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine (CID 21262779) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine.
What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine is Fc1ccc(CCOc2ccc(C(Cc3ccncc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1.
What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine?
The InChIKey is MTQUQUJUWPLAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5N2O3/c29-22-5-1-18(2-6-22)11-14-36-26-8-4-21(17-35-26)23(15-19-9-12-34-13-10-19)20-3-7-24(37-27(30)31)25(16-20)38-28(32)33/h1-10,12-13,16-17,23,27-28H,11,14-15H2.
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine has a molecular weight of 530.49 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine is sourced from PubChem (CID 21262779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).