2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine

C25H19F4N3O — CID 118088052

IUPAC2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine
SMILESFc1ccc(-c2ccccc2Cc2cccc(-c3ccc(OCCC(F)(F)F)nc3)n2)cn1
InChIInChI=1S/C25H19F4N3O/c26-23-10-8-18(15-30-23)21-6-2-1-4-17(21)14-20-5-3-7-22(32-20)19-9-11-24(31-16-19)33-13-12-25(27,28)29/h1-11,15-16H,12-14H2
InChIKeyJJVKDOQRXIFMSF-UHFFFAOYSA-N
MW453.44 g/mol
LogP6.27
Rot. Bonds7

About 2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine

2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine (PubChem CID 118088052) has the molecular formula C25H19F4N3O and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine.

Molecular Properties

Compound Name2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine
PubChem CID118088052
Molecular FormulaC25H19F4N3O
Molecular Weight453.44 g/mol
Exact Mass453.15
IUPAC Name2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine
SMILESFc1ccc(-c2ccccc2Cc2cccc(-c3ccc(OCCC(F)(F)F)nc3)n2)cn1
InChIInChI=1S/C25H19F4N3O/c26-23-10-8-18(15-30-23)21-6-2-1-4-17(21)14-20-5-3-7-22(32-20)19-9-11-24(31-16-19)33-13-12-25(27,28)29/h1-11,15-16H,12-14H2
InChIKeyJJVKDOQRXIFMSF-UHFFFAOYSA-N
XLogP6.27
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine?
The IUPAC name of 2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine (CID 118088052) is 2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine.
What is the SMILES notation for 2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine?
The canonical SMILES for 2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine is Fc1ccc(-c2ccccc2Cc2cccc(-c3ccc(OCCC(F)(F)F)nc3)n2)cn1.
What is the InChIKey of 2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine?
The InChIKey is JJVKDOQRXIFMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O/c26-23-10-8-18(15-30-23)21-6-2-1-4-17(21)14-20-5-3-7-22(32-20)19-9-11-24(31-16-19)33-13-12-25(27,28)29/h1-11,15-16H,12-14H2.
What are the key properties of 2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine?
2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine has a molecular weight of 453.44 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyridine is sourced from PubChem (CID 118088052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).