5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine

C27H16F7N — CID 123532911

IUPAC5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine
SMILESCCC(F)=C(F)c1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)nc3)c(F)c2)c(F)c1
InChIInChI=1S/C27H16F7N/c1-2-20(28)26(33)15-4-7-18(22(30)10-15)14-3-6-19(21(29)9-14)16-5-8-25(35-13-16)17-11-23(31)27(34)24(32)12-17/h3-13H,2H2,1H3
InChIKeyXIPMFYYYUZZRDA-UHFFFAOYSA-N
MW487.42 g/mol
LogP8.80
Rot. Bonds5

About 5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine

5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine (PubChem CID 123532911) has the molecular formula C27H16F7N and a molecular weight of 487.42 g/mol. Its IUPAC name is 5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine.

Molecular Properties

Compound Name5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine
PubChem CID123532911
Molecular FormulaC27H16F7N
Molecular Weight487.42 g/mol
Exact Mass487.12
IUPAC Name5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine
SMILESCCC(F)=C(F)c1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)nc3)c(F)c2)c(F)c1
InChIInChI=1S/C27H16F7N/c1-2-20(28)26(33)15-4-7-18(22(30)10-15)14-3-6-19(21(29)9-14)16-5-8-25(35-13-16)17-11-23(31)27(34)24(32)12-17/h3-13H,2H2,1H3
InChIKeyXIPMFYYYUZZRDA-UHFFFAOYSA-N
XLogP8.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.42
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123579060
5-methyl-2-(3,4,5-trifluorophenyl)pyridine
CID 168823076
5-(2-fluoro-4-methylphenyl)-2-(3-fluoro-4-methylphenyl)pyridine
CID 54326590
[6-(3,4,5-trifluorophenyl)-3-pyridinyl]methanol
CID 172877745
5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123182329
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine
CID 71024195
5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123794846
2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methylpyridine
CID 59330238
5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine
CID 123619779
5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine
CID 123331018
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
CID 151858765
5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine
CID 123369570

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine?
The IUPAC name of 5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine (CID 123532911) is 5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine.
What is the SMILES notation for 5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine?
The canonical SMILES for 5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine is CCC(F)=C(F)c1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)nc3)c(F)c2)c(F)c1.
What is the InChIKey of 5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine?
The InChIKey is XIPMFYYYUZZRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F7N/c1-2-20(28)26(33)15-4-7-18(22(30)10-15)14-3-6-19(21(29)9-14)16-5-8-25(35-13-16)17-11-23(31)27(34)24(32)12-17/h3-13H,2H2,1H3.
What are the key properties of 5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine?
5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine has a molecular weight of 487.42 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine is sourced from PubChem (CID 123532911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).