[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate

C26H23Cl2F2NO4S — CID 22506818

IUPAC[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate
SMILESCC(=O)OC1(C(c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H23Cl2F2NO4S/c1-16(32)35-26(25(36(2,33)34)19-11-22(29)13-23(30)12-19)14-31(15-26)24(17-3-7-20(27)8-4-17)18-5-9-21(28)10-6-18/h3-13,24-25H,14-15H2,1-2H3
InChIKeyYCSZASQZVYIJHL-UHFFFAOYSA-N
MW554.44 g/mol
LogP5.76
Rot. Bonds7

About [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate

[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate (PubChem CID 22506818) has the molecular formula C26H23Cl2F2NO4S and a molecular weight of 554.44 g/mol. Its IUPAC name is [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate
PubChem CID22506818
Molecular FormulaC26H23Cl2F2NO4S
Molecular Weight554.44 g/mol
Exact Mass553.07
IUPAC Name[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate
SMILESCC(=O)OC1(C(c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H23Cl2F2NO4S/c1-16(32)35-26(25(36(2,33)34)19-11-22(29)13-23(30)12-19)14-31(15-26)24(17-3-7-20(27)8-4-17)18-5-9-21(28)10-6-18/h3-13,24-25H,14-15H2,1-2H3
InChIKeyYCSZASQZVYIJHL-UHFFFAOYSA-N
XLogP5.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.44
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate?
The IUPAC name of [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate (CID 22506818) is [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate.
What is the SMILES notation for [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate?
The canonical SMILES for [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate is CC(=O)OC1(C(c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate?
The InChIKey is YCSZASQZVYIJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F2NO4S/c1-16(32)35-26(25(36(2,33)34)19-11-22(29)13-23(30)12-19)14-31(15-26)24(17-3-7-20(27)8-4-17)18-5-9-21(28)10-6-18/h3-13,24-25H,14-15H2,1-2H3.
What are the key properties of [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate?
[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate has a molecular weight of 554.44 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate is sourced from PubChem (CID 22506818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).