2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine

C35H26F7NO — CID 58383285

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)nc3)cc2)cc1
InChIInChI=1S/C35H26F7NO/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-15-32(43-20-25)26-16-28(36)33(29(37)17-26)35(41,42)44-27-18-30(38)34(40)31(39)19-27/h6-20H,2-5H2,1H3
InChIKeyMINIWEDBFFGWSD-UHFFFAOYSA-N
MW609.59 g/mol
LogP10.64
Rot. Bonds10

About 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine (PubChem CID 58383285) has the molecular formula C35H26F7NO and a molecular weight of 609.59 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine
PubChem CID58383285
Molecular FormulaC35H26F7NO
Molecular Weight609.59 g/mol
Exact Mass609.19
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)nc3)cc2)cc1
InChIInChI=1S/C35H26F7NO/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-15-32(43-20-25)26-16-28(36)33(29(37)17-26)35(41,42)44-27-18-30(38)34(40)31(39)19-27/h6-20H,2-5H2,1H3
InChIKeyMINIWEDBFFGWSD-UHFFFAOYSA-N
XLogP10.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.59
LogP ≤ 510.64
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 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine (CID 58383285) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine is CCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)nc3)cc2)cc1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine?
The InChIKey is MINIWEDBFFGWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F7NO/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-15-32(43-20-25)26-16-28(36)33(29(37)17-26)35(41,42)44-27-18-30(38)34(40)31(39)19-27/h6-20H,2-5H2,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine has a molecular weight of 609.59 g/mol, XLogP of 10.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylphenyl)phenyl]pyridine is sourced from PubChem (CID 58383285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).