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

C29H25F5N2O3 — CID 21262790

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)propan-2-yloxy]pyridine
SMILESCC(C)(Oc1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccc(F)cc1
InChIInChI=1S/C29H25F5N2O3/c1-29(2,21-5-7-22(30)8-6-21)39-26-10-4-20(17-36-26)23(15-18-11-13-35-14-12-18)19-3-9-24(37-27(31)32)25(16-19)38-28(33)34/h3-14,16-17,23,27-28H,15H2,1-2H3
InChIKeyFKKHVMHHFMIIMQ-UHFFFAOYSA-N
MW544.52 g/mol
LogP7.51
Rot. Bonds11

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

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)propan-2-yloxy]pyridine (PubChem CID 21262790) has the molecular formula C29H25F5N2O3 and a molecular weight of 544.52 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)propan-2-yloxy]pyridine.

Molecular Properties

Compound Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)propan-2-yloxy]pyridine
PubChem CID21262790
Molecular FormulaC29H25F5N2O3
Molecular Weight544.52 g/mol
Exact Mass544.18
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)propan-2-yloxy]pyridine
SMILESCC(C)(Oc1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccc(F)cc1
InChIInChI=1S/C29H25F5N2O3/c1-29(2,21-5-7-22(30)8-6-21)39-26-10-4-20(17-36-26)23(15-18-11-13-35-14-12-18)19-3-9-24(37-27(31)32)25(16-19)38-28(33)34/h3-14,16-17,23,27-28H,15H2,1-2H3
InChIKeyFKKHVMHHFMIIMQ-UHFFFAOYSA-N
XLogP7.51
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.52
LogP ≤ 57.51
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)propan-2-yloxy]pyridine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)propan-2-yloxy]pyridine (CID 21262790) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)propan-2-yloxy]pyridine.
What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)propan-2-yloxy]pyridine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)propan-2-yloxy]pyridine is CC(C)(Oc1ccc(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)propan-2-yloxy]pyridine?
The InChIKey is FKKHVMHHFMIIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5N2O3/c1-29(2,21-5-7-22(30)8-6-21)39-26-10-4-20(17-36-26)23(15-18-11-13-35-14-12-18)19-3-9-24(37-27(31)32)25(16-19)38-28(33)34/h3-14,16-17,23,27-28H,15H2,1-2H3.
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)propan-2-yloxy]pyridine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)propan-2-yloxy]pyridine has a molecular weight of 544.52 g/mol, XLogP of 7.51, 11 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)propan-2-yloxy]pyridine is sourced from PubChem (CID 21262790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).