2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine

C30H25F4NO2S2 — CID 122500693

IUPAC2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine
SMILESCOC1CSC(c2ccc(-c3ccc(-c4cc(F)c(COc5ccc(CF)c(F)c5)c(F)c4)cc3)nc2)SC1
InChIInChI=1S/C30H25F4NO2S2/c1-36-24-16-38-30(39-17-24)21-7-9-29(35-14-21)19-4-2-18(3-5-19)22-10-27(33)25(28(34)11-22)15-37-23-8-6-20(13-31)26(32)12-23/h2-12,14,24,30H,13,15-17H2,1H3
InChIKeyQEEBKTHJFFWZIJ-UHFFFAOYSA-N
MW571.66 g/mol
LogP8.38
Rot. Bonds8

About 2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine

2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine (PubChem CID 122500693) has the molecular formula C30H25F4NO2S2 and a molecular weight of 571.66 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine
PubChem CID122500693
Molecular FormulaC30H25F4NO2S2
Molecular Weight571.66 g/mol
Exact Mass571.13
IUPAC Name2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine
SMILESCOC1CSC(c2ccc(-c3ccc(-c4cc(F)c(COc5ccc(CF)c(F)c5)c(F)c4)cc3)nc2)SC1
InChIInChI=1S/C30H25F4NO2S2/c1-36-24-16-38-30(39-17-24)21-7-9-29(35-14-21)19-4-2-18(3-5-19)22-10-27(33)25(28(34)11-22)15-37-23-8-6-20(13-31)26(32)12-23/h2-12,14,24,30H,13,15-17H2,1H3
InChIKeyQEEBKTHJFFWZIJ-UHFFFAOYSA-N
XLogP8.38
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine?
The IUPAC name of 2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine (CID 122500693) is 2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine?
The canonical SMILES for 2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine is COC1CSC(c2ccc(-c3ccc(-c4cc(F)c(COc5ccc(CF)c(F)c5)c(F)c4)cc3)nc2)SC1.
What is the InChIKey of 2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine?
The InChIKey is QEEBKTHJFFWZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4NO2S2/c1-36-24-16-38-30(39-17-24)21-7-9-29(35-14-21)19-4-2-18(3-5-19)22-10-27(33)25(28(34)11-22)15-37-23-8-6-20(13-31)26(32)12-23/h2-12,14,24,30H,13,15-17H2,1H3.
What are the key properties of 2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine?
2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine has a molecular weight of 571.66 g/mol, XLogP of 8.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-[[3-fluoro-4-(fluoromethyl)phenoxy]methyl]phenyl]phenyl]-5-(5-methoxy-1,3-dithian-2-yl)pyridine is sourced from PubChem (CID 122500693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).