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

C36H26F9NO2 — CID 58383370

IUPAC2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)cc3)c(F)c2)nc1
InChIInChI=1S/C36H26F9NO2/c1-2-3-4-5-21-6-14-32(46-20-21)25-18-30(39)34(31(40)19-25)35(41,42)47-26-11-7-22(8-12-26)23-9-13-27(28(37)16-23)24-10-15-33(29(38)17-24)48-36(43,44)45/h6-20H,2-5H2,1H3
InChIKeyWMCAYOHJCALHKI-UHFFFAOYSA-N
MW675.59 g/mol
LogP11.40
Rot. Bonds11

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

2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentylpyridine (PubChem CID 58383370) has the molecular formula C36H26F9NO2 and a molecular weight of 675.59 g/mol. Its IUPAC name is 2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentylpyridine.

Molecular Properties

Compound Name2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentylpyridine
PubChem CID58383370
Molecular FormulaC36H26F9NO2
Molecular Weight675.59 g/mol
Exact Mass675.18
IUPAC Name2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)cc3)c(F)c2)nc1
InChIInChI=1S/C36H26F9NO2/c1-2-3-4-5-21-6-14-32(46-20-21)25-18-30(39)34(31(40)19-25)35(41,42)47-26-11-7-22(8-12-26)23-9-13-27(28(37)16-23)24-10-15-33(29(38)17-24)48-36(43,44)45/h6-20H,2-5H2,1H3
InChIKeyWMCAYOHJCALHKI-UHFFFAOYSA-N
XLogP11.40
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.59
LogP ≤ 511.40
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-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentylpyridine (CID 58383370) is 2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentylpyridine is CCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)c(F)c4)cc3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentylpyridine?
The InChIKey is WMCAYOHJCALHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F9NO2/c1-2-3-4-5-21-6-14-32(46-20-21)25-18-30(39)34(31(40)19-25)35(41,42)47-26-11-7-22(8-12-26)23-9-13-27(28(37)16-23)24-10-15-33(29(38)17-24)48-36(43,44)45/h6-20H,2-5H2,1H3.
What are the key properties of 2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentylpyridine?
2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentylpyridine has a molecular weight of 675.59 g/mol, XLogP of 11.40, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentylpyridine is sourced from PubChem (CID 58383370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).