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

C27H19F7N2O4 — CID 21262788

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine
SMILESFC(F)Oc1ccc(C(Cc2ccncc2)c2ccc(Oc3ccc(OC(F)(F)F)cc3)nc2)cc1OC(F)F
InChIInChI=1S/C27H19F7N2O4/c28-25(29)38-22-7-1-17(14-23(22)39-26(30)31)21(13-16-9-11-35-12-10-16)18-2-8-24(36-15-18)37-19-3-5-20(6-4-19)40-27(32,33)34/h1-12,14-15,21,25-26H,13H2
InChIKeyHHSPUBXPSUPGEF-UHFFFAOYSA-N
MW568.45 g/mol
LogP7.74
Rot. Bonds11

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

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine (PubChem CID 21262788) has the molecular formula C27H19F7N2O4 and a molecular weight of 568.45 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine.

Molecular Properties

Compound Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine
PubChem CID21262788
Molecular FormulaC27H19F7N2O4
Molecular Weight568.45 g/mol
Exact Mass568.12
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine
SMILESFC(F)Oc1ccc(C(Cc2ccncc2)c2ccc(Oc3ccc(OC(F)(F)F)cc3)nc2)cc1OC(F)F
InChIInChI=1S/C27H19F7N2O4/c28-25(29)38-22-7-1-17(14-23(22)39-26(30)31)21(13-16-9-11-35-12-10-16)18-2-8-24(36-15-18)37-19-3-5-20(6-4-19)40-27(32,33)34/h1-12,14-15,21,25-26H,13H2
InChIKeyHHSPUBXPSUPGEF-UHFFFAOYSA-N
XLogP7.74
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.45
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[4-(trifluoromethoxy)phenoxy]pyridine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine (CID 21262788) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine.
What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine is FC(F)Oc1ccc(C(Cc2ccncc2)c2ccc(Oc3ccc(OC(F)(F)F)cc3)nc2)cc1OC(F)F.
What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine?
The InChIKey is HHSPUBXPSUPGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F7N2O4/c28-25(29)38-22-7-1-17(14-23(22)39-26(30)31)21(13-16-9-11-35-12-10-16)18-2-8-24(36-15-18)37-19-3-5-20(6-4-19)40-27(32,33)34/h1-12,14-15,21,25-26H,13H2.
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine has a molecular weight of 568.45 g/mol, XLogP of 7.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine is sourced from PubChem (CID 21262788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).