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

C30H27F5N2O3 — CID 21262776

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine
SMILESCC(C)(COc1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccc(F)cc1
InChIInChI=1S/C30H27F5N2O3/c1-30(2,22-5-7-23(31)8-6-22)18-38-27-10-4-21(17-37-27)24(15-19-11-13-36-14-12-19)20-3-9-25(39-28(32)33)26(16-20)40-29(34)35/h3-14,16-17,24,28-29H,15,18H2,1-2H3
InChIKeyWELJGGHBTGSBQD-UHFFFAOYSA-N
MW558.55 g/mol
LogP7.55
Rot. Bonds12

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

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine (PubChem CID 21262776) has the molecular formula C30H27F5N2O3 and a molecular weight of 558.55 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine.

Molecular Properties

Compound Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine
PubChem CID21262776
Molecular FormulaC30H27F5N2O3
Molecular Weight558.55 g/mol
Exact Mass558.19
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine
SMILESCC(C)(COc1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccc(F)cc1
InChIInChI=1S/C30H27F5N2O3/c1-30(2,22-5-7-23(31)8-6-22)18-38-27-10-4-21(17-37-27)24(15-19-11-13-36-14-12-19)20-3-9-25(39-28(32)33)26(16-20)40-29(34)35/h3-14,16-17,24,28-29H,15,18H2,1-2H3
InChIKeyWELJGGHBTGSBQD-UHFFFAOYSA-N
XLogP7.55
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 57.55
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)-2-methylpropoxy]pyridine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine (CID 21262776) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine.
What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine is CC(C)(COc1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccc(F)cc1.
What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine?
The InChIKey is WELJGGHBTGSBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N2O3/c1-30(2,22-5-7-23(31)8-6-22)18-38-27-10-4-21(17-37-27)24(15-19-11-13-36-14-12-19)20-3-9-25(39-28(32)33)26(16-20)40-29(34)35/h3-14,16-17,24,28-29H,15,18H2,1-2H3.
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine has a molecular weight of 558.55 g/mol, XLogP of 7.55, 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)-2-methylpropoxy]pyridine is sourced from PubChem (CID 21262776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).