2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine

C32H20F11NO2 — CID 129036284

IUPAC2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C32H20F11NO2/c1-2-3-4-5-17-7-9-28(44-16-17)19-12-22(33)21(23(34)13-19)8-6-18-10-24(35)29(25(36)11-18)31(39,40)45-20-14-26(37)30(27(38)15-20)46-32(41,42)43/h7,9-16H,2-5H2,1H3
InChIKeySQEBRDCACYGCPD-UHFFFAOYSA-N
MW659.50 g/mol
LogP9.74
Rot. Bonds9

About 2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine

2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine (PubChem CID 129036284) has the molecular formula C32H20F11NO2 and a molecular weight of 659.50 g/mol. Its IUPAC name is 2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine.

Molecular Properties

Compound Name2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine
PubChem CID129036284
Molecular FormulaC32H20F11NO2
Molecular Weight659.50 g/mol
Exact Mass659.13
IUPAC Name2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C32H20F11NO2/c1-2-3-4-5-17-7-9-28(44-16-17)19-12-22(33)21(23(34)13-19)8-6-18-10-24(35)29(25(36)11-18)31(39,40)45-20-14-26(37)30(27(38)15-20)46-32(41,42)43/h7,9-16H,2-5H2,1H3
InChIKeySQEBRDCACYGCPD-UHFFFAOYSA-N
XLogP9.74
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.50
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine (CID 129036284) is 2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine is CCCCCc1ccc(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine?
The InChIKey is SQEBRDCACYGCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F11NO2/c1-2-3-4-5-17-7-9-28(44-16-17)19-12-22(33)21(23(34)13-19)8-6-18-10-24(35)29(25(36)11-18)31(39,40)45-20-14-26(37)30(27(38)15-20)46-32(41,42)43/h7,9-16H,2-5H2,1H3.
What are the key properties of 2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine?
2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine has a molecular weight of 659.50 g/mol, XLogP of 9.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-5-pentylpyridine is sourced from PubChem (CID 129036284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).