[(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate

C21H18ClF3N2O4 — CID 146299453

IUPAC[(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate
SMILESO=C(COc1ccc(F)c(F)c1)N[C@H]1CC2(COC(=O)Nc3ccc(Cl)c(F)c3)CC12
InChIInChI=1S/C21H18ClF3N2O4/c22-14-3-1-11(5-16(14)24)26-20(29)31-10-21-7-13(21)18(8-21)27-19(28)9-30-12-2-4-15(23)17(25)6-12/h1-6,13,18H,7-10H2,(H,26,29)(H,27,28)/t13?,18-,21?/m0/s1
InChIKeyZOEIFAOENWCKGI-QZIMMCEPSA-N
MW454.83 g/mol
LogP4.28
Rot. Bonds7

About [(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate

[(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate (PubChem CID 146299453) has the molecular formula C21H18ClF3N2O4 and a molecular weight of 454.83 g/mol. Its IUPAC name is [(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate
PubChem CID146299453
Molecular FormulaC21H18ClF3N2O4
Molecular Weight454.83 g/mol
Exact Mass454.09
IUPAC Name[(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate
SMILESO=C(COc1ccc(F)c(F)c1)N[C@H]1CC2(COC(=O)Nc3ccc(Cl)c(F)c3)CC12
InChIInChI=1S/C21H18ClF3N2O4/c22-14-3-1-11(5-16(14)24)26-20(29)31-10-21-7-13(21)18(8-21)27-19(28)9-30-12-2-4-15(23)17(25)6-12/h1-6,13,18H,7-10H2,(H,26,29)(H,27,28)/t13?,18-,21?/m0/s1
InChIKeyZOEIFAOENWCKGI-QZIMMCEPSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate
CID 150523643
2-(3-chloro-4-fluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]acetamide
CID 142585588
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]-2-cyclobutyloxyacetamide
CID 139517457
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(4-chloro-3-fluorophenyl)-6-methylspiro[2.6]nonane-9-carboxamide
CID 170086636
[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-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
CID 155302975
N-(3-amino-4-fluorophenyl)-2-(3,4-difluorophenoxy)acetamide
CID 43554704

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate?
The IUPAC name of [(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate (CID 146299453) is [(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate.
What is the SMILES notation for [(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate?
The canonical SMILES for [(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate is O=C(COc1ccc(F)c(F)c1)N[C@H]1CC2(COC(=O)Nc3ccc(Cl)c(F)c3)CC12.
What is the InChIKey of [(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate?
The InChIKey is ZOEIFAOENWCKGI-QZIMMCEPSA-N. The full InChI is InChI=1S/C21H18ClF3N2O4/c22-14-3-1-11(5-16(14)24)26-20(29)31-10-21-7-13(21)18(8-21)27-19(28)9-30-12-2-4-15(23)17(25)6-12/h1-6,13,18H,7-10H2,(H,26,29)(H,27,28)/t13?,18-,21?/m0/s1.
What are the key properties of [(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate?
[(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate has a molecular weight of 454.83 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate is sourced from PubChem (CID 146299453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).