[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate

C21H18ClF3N2O4 — CID 156635677

IUPAC[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate
SMILESO=C(COc1ccc(F)c(F)c1)NC12CC(COC(=O)Nc3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C21H18ClF3N2O4/c22-14-3-1-12(5-16(14)24)26-19(29)31-11-20-8-21(9-20,10-20)27-18(28)7-30-13-2-4-15(23)17(25)6-13/h1-6H,7-11H2,(H,26,29)(H,27,28)
InChIKeyZZAZUYGMCXKVAR-UHFFFAOYSA-N
MW454.83 g/mol
LogP4.42
Rot. Bonds7

About [3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate

[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate (PubChem CID 156635677) has the molecular formula C21H18ClF3N2O4 and a molecular weight of 454.83 g/mol. Its IUPAC name is [3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate
PubChem CID156635677
Molecular FormulaC21H18ClF3N2O4
Molecular Weight454.83 g/mol
Exact Mass454.09
IUPAC Name[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate
SMILESO=C(COc1ccc(F)c(F)c1)NC12CC(COC(=O)Nc3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C21H18ClF3N2O4/c22-14-3-1-12(5-16(14)24)26-19(29)31-11-20-8-21(9-20,10-20)27-18(28)7-30-13-2-4-15(23)17(25)6-13/h1-6H,7-11H2,(H,26,29)(H,27,28)
InChIKeyZZAZUYGMCXKVAR-UHFFFAOYSA-N
XLogP4.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.83
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate?
The IUPAC name of [3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate (CID 156635677) is [3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate.
What is the SMILES notation for [3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate?
The canonical SMILES for [3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate is O=C(COc1ccc(F)c(F)c1)NC12CC(COC(=O)Nc3ccc(Cl)c(F)c3)(C1)C2.
What is the InChIKey of [3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate?
The InChIKey is ZZAZUYGMCXKVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O4/c22-14-3-1-12(5-16(14)24)26-19(29)31-11-20-8-21(9-20,10-20)27-18(28)7-30-13-2-4-15(23)17(25)6-13/h1-6H,7-11H2,(H,26,29)(H,27,28).
What are the key properties of [3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate?
[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate has a molecular weight of 454.83 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate is sourced from PubChem (CID 156635677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).