2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine

C36H25F10NO2 — CID 58383406

IUPAC2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C36H25F10NO2/c1-2-3-4-5-20-6-12-32(47-19-20)22-7-10-26(27(37)15-22)23-16-30(40)34(31(41)17-23)35(42,43)48-24-9-11-25(28(38)18-24)21-8-13-33(29(39)14-21)49-36(44,45)46/h6-19H,2-5H2,1H3
InChIKeyVFJNIEPPRRUSLH-UHFFFAOYSA-N
MW693.58 g/mol
LogP11.54
Rot. Bonds11

About 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine

2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine (PubChem CID 58383406) has the molecular formula C36H25F10NO2 and a molecular weight of 693.58 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine.

Molecular Properties

Compound Name2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine
PubChem CID58383406
Molecular FormulaC36H25F10NO2
Molecular Weight693.58 g/mol
Exact Mass693.17
IUPAC Name2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C36H25F10NO2/c1-2-3-4-5-20-6-12-32(47-19-20)22-7-10-26(27(37)15-22)23-16-30(40)34(31(41)17-23)35(42,43)48-24-9-11-25(28(38)18-24)21-8-13-33(29(39)14-21)49-36(44,45)46/h6-19H,2-5H2,1H3
InChIKeyVFJNIEPPRRUSLH-UHFFFAOYSA-N
XLogP11.54
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.58
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine (CID 58383406) is 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The InChIKey is VFJNIEPPRRUSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F10NO2/c1-2-3-4-5-20-6-12-32(47-19-20)22-7-10-26(27(37)15-22)23-16-30(40)34(31(41)17-23)35(42,43)48-24-9-11-25(28(38)18-24)21-8-13-33(29(39)14-21)49-36(44,45)46/h6-19H,2-5H2,1H3.
What are the key properties of 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine has a molecular weight of 693.58 g/mol, XLogP of 11.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine is sourced from PubChem (CID 58383406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).