N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide

C23H20ClF3N2O6 — CID 142585515

IUPACN-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide
SMILESO=C(COc1ccc2c(c1)OC(F)(F)O2)NC1CC2(NC(=O)COc3ccc(F)c(Cl)c3)CC1C2
InChIInChI=1S/C23H20ClF3N2O6/c24-15-5-13(1-3-16(15)25)33-11-21(31)29-22-7-12(8-22)17(9-22)28-20(30)10-32-14-2-4-18-19(6-14)35-23(26,27)34-18/h1-6,12,17H,7-11H2,(H,28,30)(H,29,31)
InChIKeyHPZUOFZLXHJPHQ-UHFFFAOYSA-N
MW512.87 g/mol
LogP3.41
Rot. Bonds8

About N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide

N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide (PubChem CID 142585515) has the molecular formula C23H20ClF3N2O6 and a molecular weight of 512.87 g/mol. Its IUPAC name is N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide
PubChem CID142585515
Molecular FormulaC23H20ClF3N2O6
Molecular Weight512.87 g/mol
Exact Mass512.10
IUPAC NameN-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide
SMILESO=C(COc1ccc2c(c1)OC(F)(F)O2)NC1CC2(NC(=O)COc3ccc(F)c(Cl)c3)CC1C2
InChIInChI=1S/C23H20ClF3N2O6/c24-15-5-13(1-3-16(15)25)33-11-21(31)29-22-7-12(8-22)17(9-22)28-20(30)10-32-14-2-4-18-19(6-14)35-23(26,27)34-18/h1-6,12,17H,7-11H2,(H,28,30)(H,29,31)
InChIKeyHPZUOFZLXHJPHQ-UHFFFAOYSA-N
XLogP3.41
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.87
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide with MolForge

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Related Compounds

2-(3-chloro-4-fluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]acetamide
CID 142585588
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155260173
[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 138610777
N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide
CID 175811413
7-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155260084
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide
CID 138627058
2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]acetamide
CID 155303217
2-(3,4-dichlorophenoxy)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 7751375
6-chloro-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155260145
3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-N-[5-(trifluoromethoxy)piperidin-2-yl]bicyclo[2.1.1]hexane-1-carboxamide
CID 142586059
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-phenylpiperidine-2-carboxamide
CID 138626630
N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 155092836

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide?
The IUPAC name of N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide (CID 142585515) is N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide.
What is the SMILES notation for N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide?
The canonical SMILES for N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide is O=C(COc1ccc2c(c1)OC(F)(F)O2)NC1CC2(NC(=O)COc3ccc(F)c(Cl)c3)CC1C2.
What is the InChIKey of N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide?
The InChIKey is HPZUOFZLXHJPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O6/c24-15-5-13(1-3-16(15)25)33-11-21(31)29-22-7-12(8-22)17(9-22)28-20(30)10-32-14-2-4-18-19(6-14)35-23(26,27)34-18/h1-6,12,17H,7-11H2,(H,28,30)(H,29,31).
What are the key properties of N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide?
N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide has a molecular weight of 512.87 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide is sourced from PubChem (CID 142585515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).