2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide

C21H19ClF3NO4S — CID 161080966

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(CS(=O)(=O)Cc3ccc(F)c(F)c3)(C1)C2
InChIInChI=1S/C21H19ClF3NO4S/c22-15-3-2-14(6-17(15)24)30-7-19(27)26-21-9-20(10-21,11-21)12-31(28,29)8-13-1-4-16(23)18(25)5-13/h1-6H,7-12H2,(H,26,27)
InChIKeyUFXDMARWIGZTKX-UHFFFAOYSA-N
MW473.90 g/mol
LogP3.79
Rot. Bonds8

About 2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 161080966) has the molecular formula C21H19ClF3NO4S and a molecular weight of 473.90 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
PubChem CID161080966
Molecular FormulaC21H19ClF3NO4S
Molecular Weight473.90 g/mol
Exact Mass473.07
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(CS(=O)(=O)Cc3ccc(F)c(F)c3)(C1)C2
InChIInChI=1S/C21H19ClF3NO4S/c22-15-3-2-14(6-17(15)24)30-7-19(27)26-21-9-20(10-21,11-21)12-31(28,29)8-13-1-4-16(23)18(25)5-13/h1-6H,7-12H2,(H,26,27)
InChIKeyUFXDMARWIGZTKX-UHFFFAOYSA-N
XLogP3.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate
CID 156635677
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(3,5-difluorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159469496
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 157344404
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 157137589
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide
CID 138610698
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
CID 142585679
2-(4-chloro-3-fluorophenoxy)-N-[3-[3-(4-chlorophenoxy)-5-hydroxy-2-oxopentyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 158714645
[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate
CID 150523643
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 161385459
2-(4-chloro-3-fluorophenoxy)-N-[3-[3-(4-chloro-3-fluorophenoxy)-4-methoxy-2-oxobutyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 157445284
4-chloro-N-[3-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-oxopropyl]-N-methylbenzamide
CID 159195260

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide (CID 161080966) is 2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(CS(=O)(=O)Cc3ccc(F)c(F)c3)(C1)C2.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The InChIKey is UFXDMARWIGZTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO4S/c22-15-3-2-14(6-17(15)24)30-7-19(27)26-21-9-20(10-21,11-21)12-31(28,29)8-13-1-4-16(23)18(25)5-13/h1-6H,7-12H2,(H,26,27).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 473.90 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 161080966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).