2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine

C36H24F8N2O — CID 58383286

IUPAC2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2ccc(-c3ccc(C#Cc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C36H24F8N2O/c1-2-3-4-5-22-19-45-35(46-20-22)25-11-8-23(9-12-25)26-13-10-24(28(37)16-26)7-6-21-14-29(38)33(30(39)15-21)36(43,44)47-27-17-31(40)34(42)32(41)18-27/h8-20H,2-5H2,1H3
InChIKeyMKBLYLLKXPOLQN-UHFFFAOYSA-N
MW652.59 g/mol
LogP9.91
Rot. Bonds9

About 2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine

2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine (PubChem CID 58383286) has the molecular formula C36H24F8N2O and a molecular weight of 652.59 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine
PubChem CID58383286
Molecular FormulaC36H24F8N2O
Molecular Weight652.59 g/mol
Exact Mass652.18
IUPAC Name2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2ccc(-c3ccc(C#Cc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C36H24F8N2O/c1-2-3-4-5-22-19-45-35(46-20-22)25-11-8-23(9-12-25)26-13-10-24(28(37)16-26)7-6-21-14-29(38)33(30(39)15-21)36(43,44)47-27-17-31(40)34(42)32(41)18-27/h8-20H,2-5H2,1H3
InChIKeyMKBLYLLKXPOLQN-UHFFFAOYSA-N
XLogP9.91
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.59
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine?
The IUPAC name of 2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine (CID 58383286) is 2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2ccc(-c3ccc(C#Cc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1.
What is the InChIKey of 2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine?
The InChIKey is MKBLYLLKXPOLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F8N2O/c1-2-3-4-5-22-19-45-35(46-20-22)25-11-8-23(9-12-25)26-13-10-24(28(37)16-26)7-6-21-14-29(38)33(30(39)15-21)36(43,44)47-27-17-31(40)34(42)32(41)18-27/h8-20H,2-5H2,1H3.
What are the key properties of 2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine?
2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine has a molecular weight of 652.59 g/mol, XLogP of 9.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine is sourced from PubChem (CID 58383286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).