[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate

C21H19BrClFN2O4 — CID 150523643

IUPAC[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(COC(=O)Nc3ccc(Br)cc3)(C1)C2
InChIInChI=1S/C21H19BrClFN2O4/c22-13-1-3-14(4-2-13)25-19(28)30-12-20-9-21(10-20,11-20)26-18(27)8-29-15-5-6-16(23)17(24)7-15/h1-7H,8-12H2,(H,25,28)(H,26,27)
InChIKeyICIWWGCLXGQUDY-UHFFFAOYSA-N
MW497.75 g/mol
LogP4.91
Rot. Bonds7

About [3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate

[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate (PubChem CID 150523643) has the molecular formula C21H19BrClFN2O4 and a molecular weight of 497.75 g/mol. Its IUPAC name is [3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate
PubChem CID150523643
Molecular FormulaC21H19BrClFN2O4
Molecular Weight497.75 g/mol
Exact Mass496.02
IUPAC Name[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(COC(=O)Nc3ccc(Br)cc3)(C1)C2
InChIInChI=1S/C21H19BrClFN2O4/c22-13-1-3-14(4-2-13)25-19(28)30-12-20-9-21(10-20,11-20)26-18(27)8-29-15-5-6-16(23)17(24)7-15/h1-7H,8-12H2,(H,25,28)(H,26,27)
InChIKeyICIWWGCLXGQUDY-UHFFFAOYSA-N
XLogP4.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.75
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate with MolForge

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Related Compounds

[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-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(3,5-difluorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159469496
[(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate
CID 146299453
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
2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 161080966
benzyl N-[3-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-oxopropyl]carbamate
CID 157273665
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
[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.0]butanyl]methyl N-(3,4-dichlorophenyl)carbamate
CID 146299443
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[2-(2-hydroxyethoxy)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 142585579

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate?
The IUPAC name of [3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate (CID 150523643) is [3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate.
What is the SMILES notation for [3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate?
The canonical SMILES for [3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate is O=C(COc1ccc(Cl)c(F)c1)NC12CC(COC(=O)Nc3ccc(Br)cc3)(C1)C2.
What is the InChIKey of [3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate?
The InChIKey is ICIWWGCLXGQUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClFN2O4/c22-13-1-3-14(4-2-13)25-19(28)30-12-20-9-21(10-20,11-20)26-18(27)8-29-15-5-6-16(23)17(24)7-15/h1-7H,8-12H2,(H,25,28)(H,26,27).
What are the key properties of [3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate?
[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate has a molecular weight of 497.75 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate is sourced from PubChem (CID 150523643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).