5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine

C35H27F6NO — CID 58383309

IUPAC5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine
SMILESCCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)nc4)cc3)c(F)c2)cc1
InChIInChI=1S/C35H27F6NO/c1-2-3-4-5-22-6-8-23(9-7-22)25-12-16-29(30(36)18-25)35(40,41)43-28-14-10-24(11-15-28)26-13-17-33(42-21-26)27-19-31(37)34(39)32(38)20-27/h6-21H,2-5H2,1H3
InChIKeyVDGURTGZTHMUIT-UHFFFAOYSA-N
MW591.60 g/mol
LogP10.50
Rot. Bonds10

About 5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine

5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine (PubChem CID 58383309) has the molecular formula C35H27F6NO and a molecular weight of 591.60 g/mol. Its IUPAC name is 5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine.

Molecular Properties

Compound Name5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine
PubChem CID58383309
Molecular FormulaC35H27F6NO
Molecular Weight591.60 g/mol
Exact Mass591.20
IUPAC Name5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine
SMILESCCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)nc4)cc3)c(F)c2)cc1
InChIInChI=1S/C35H27F6NO/c1-2-3-4-5-22-6-8-23(9-7-22)25-12-16-29(30(36)18-25)35(40,41)43-28-14-10-24(11-15-28)26-13-17-33(42-21-26)27-19-31(37)34(39)32(38)20-27/h6-21H,2-5H2,1H3
InChIKeyVDGURTGZTHMUIT-UHFFFAOYSA-N
XLogP10.50
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine?
The IUPAC name of 5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine (CID 58383309) is 5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine.
What is the SMILES notation for 5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine?
The canonical SMILES for 5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine is CCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)nc4)cc3)c(F)c2)cc1.
What is the InChIKey of 5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine?
The InChIKey is VDGURTGZTHMUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F6NO/c1-2-3-4-5-22-6-8-23(9-7-22)25-12-16-29(30(36)18-25)35(40,41)43-28-14-10-24(11-15-28)26-13-17-33(42-21-26)27-19-31(37)34(39)32(38)20-27/h6-21H,2-5H2,1H3.
What are the key properties of 5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine?
5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine has a molecular weight of 591.60 g/mol, XLogP of 10.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-(3,4,5-trifluorophenyl)pyridine is sourced from PubChem (CID 58383309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).