2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine

C25H20F5N — CID 144975699

IUPAC2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine
SMILESCCCCCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)nc1
InChIInChI=1S/C25H20F5N/c1-2-3-4-5-18-9-13-21(31-16-18)12-8-17-6-10-19(11-7-17)20-14-22(26)24(23(27)15-20)25(28,29)30/h6-7,9-11,13-16H,2-5H2,1H3
InChIKeyDOGGKMYMLNASOR-UHFFFAOYSA-N
MW429.43 g/mol
LogP7.18
Rot. Bonds5

About 2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine

2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine (PubChem CID 144975699) has the molecular formula C25H20F5N and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine.

Molecular Properties

Compound Name2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine
PubChem CID144975699
Molecular FormulaC25H20F5N
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine
SMILESCCCCCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)nc1
InChIInChI=1S/C25H20F5N/c1-2-3-4-5-18-9-13-21(31-16-18)12-8-17-6-10-19(11-7-17)20-14-22(26)24(23(27)15-20)25(28,29)30/h6-7,9-11,13-16H,2-5H2,1H3
InChIKeyDOGGKMYMLNASOR-UHFFFAOYSA-N
XLogP7.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine
CID 19985049
5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine
CID 19984715
1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
CID 144975667
2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
CID 19984964
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 118501440
5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine
CID 129036375
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217603
2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 129036736
5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
CID 19984898
5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethynyl]pyrimidine;5-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]benzene;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethynyl]-5-ethoxypyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyridine
CID 157274586
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine?
The IUPAC name of 2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine (CID 144975699) is 2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine.
What is the SMILES notation for 2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine?
The canonical SMILES for 2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine is CCCCCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)nc1.
What is the InChIKey of 2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine?
The InChIKey is DOGGKMYMLNASOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N/c1-2-3-4-5-18-9-13-21(31-16-18)12-8-17-6-10-19(11-7-17)20-14-22(26)24(23(27)15-20)25(28,29)30/h6-7,9-11,13-16H,2-5H2,1H3.
What are the key properties of 2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine?
2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine has a molecular weight of 429.43 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]ethynyl]-5-pentylpyridine is sourced from PubChem (CID 144975699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).