5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine

C28H25FN2O4S — CID 24760977

IUPAC5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-c2ccc(OC3CN(Cc4ccc(F)c(Oc5ccccc5)c4)C3)cc2)cn1
InChIInChI=1S/C28H25FN2O4S/c1-36(32,33)28-14-10-22(16-30-28)21-8-11-24(12-9-21)34-25-18-31(19-25)17-20-7-13-26(29)27(15-20)35-23-5-3-2-4-6-23/h2-16,25H,17-19H2,1H3
InChIKeyNEIMKBYQXQTWMZ-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.35
Rot. Bonds8

About 5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine

5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine (PubChem CID 24760977) has the molecular formula C28H25FN2O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is 5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine.

Molecular Properties

Compound Name5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine
PubChem CID24760977
Molecular FormulaC28H25FN2O4S
Molecular Weight504.58 g/mol
Exact Mass504.15
IUPAC Name5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-c2ccc(OC3CN(Cc4ccc(F)c(Oc5ccccc5)c4)C3)cc2)cn1
InChIInChI=1S/C28H25FN2O4S/c1-36(32,33)28-14-10-22(16-30-28)21-8-11-24(12-9-21)34-25-18-31(19-25)17-20-7-13-26(29)27(15-20)35-23-5-3-2-4-6-23/h2-16,25H,17-19H2,1H3
InChIKeyNEIMKBYQXQTWMZ-UHFFFAOYSA-N
XLogP5.35
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine?
The IUPAC name of 5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine (CID 24760977) is 5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine.
What is the SMILES notation for 5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine?
The canonical SMILES for 5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine is CS(=O)(=O)c1ccc(-c2ccc(OC3CN(Cc4ccc(F)c(Oc5ccccc5)c4)C3)cc2)cn1.
What is the InChIKey of 5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine?
The InChIKey is NEIMKBYQXQTWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4S/c1-36(32,33)28-14-10-22(16-30-28)21-8-11-24(12-9-21)34-25-18-31(19-25)17-20-7-13-26(29)27(15-20)35-23-5-3-2-4-6-23/h2-16,25H,17-19H2,1H3.
What are the key properties of 5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine?
5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine has a molecular weight of 504.58 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[(4-fluoro-3-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]-2-methylsulfonylpyridine is sourced from PubChem (CID 24760977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).