4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide

C23H22Cl3FN2O3 — CID 154698828

IUPAC4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)C(CCCl)c3ccc(Cl)cc3)(C1)C2
InChIInChI=1S/C23H22Cl3FN2O3/c24-8-7-17(14-1-3-15(25)4-2-14)21(31)29-23-11-22(12-23,13-23)28-20(30)10-32-16-5-6-18(26)19(27)9-16/h1-6,9,17H,7-8,10-13H2,(H,28,30)(H,29,31)
InChIKeyDHDCUTKXIYNWQU-UHFFFAOYSA-N
MW499.80 g/mol
LogP4.83
Rot. Bonds9

About 4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide

4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide (PubChem CID 154698828) has the molecular formula C23H22Cl3FN2O3 and a molecular weight of 499.80 g/mol. Its IUPAC name is 4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide
PubChem CID154698828
Molecular FormulaC23H22Cl3FN2O3
Molecular Weight499.80 g/mol
Exact Mass498.07
IUPAC Name4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)C(CCCl)c3ccc(Cl)cc3)(C1)C2
InChIInChI=1S/C23H22Cl3FN2O3/c24-8-7-17(14-1-3-15(25)4-2-14)21(31)29-23-11-22(12-23,13-23)28-20(30)10-32-16-5-6-18(26)19(27)9-16/h1-6,9,17H,7-8,10-13H2,(H,28,30)(H,29,31)
InChIKeyDHDCUTKXIYNWQU-UHFFFAOYSA-N
XLogP4.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.80
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 138736170
N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 9947695
N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-fluorophenyl)acetamide
CID 10154690
N-[(Z)-4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide
CID 11541145
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]butyl]-6,6-bis(4-fluorophenyl)hexanamide
CID 11635261
N-[(E)-4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide
CID 11720839
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide
CID 73000277
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3-(4-chlorophenyl)propanamide
CID 132090748
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(cyanomethyl)benzamide
CID 132091050
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 132091080
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluorobenzamide
CID 132091135
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-difluorobenzamide
CID 132091145

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide?
The IUPAC name of 4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide (CID 154698828) is 4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide.
What is the SMILES notation for 4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide?
The canonical SMILES for 4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)C(CCCl)c3ccc(Cl)cc3)(C1)C2.
What is the InChIKey of 4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide?
The InChIKey is DHDCUTKXIYNWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3FN2O3/c24-8-7-17(14-1-3-15(25)4-2-14)21(31)29-23-11-22(12-23,13-23)28-20(30)10-32-16-5-6-18(26)19(27)9-16/h1-6,9,17H,7-8,10-13H2,(H,28,30)(H,29,31).
What are the key properties of 4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide?
4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide has a molecular weight of 499.80 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chlorophenyl)butanamide is sourced from PubChem (CID 154698828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).