2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline

C46H46Cl4F2N2O5 — CID 163519835

IUPAC2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline
SMILESCC(C)(C(=O)Nc1ccc(F)cc1)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.CC(C)(C(=O)O)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.Nc1ccc(F)cc1
InChIInChI=1S/C23H22Cl2FNO2.C17H18Cl2O3.C6H6FN/c1-21(2,20(29)27-16-6-4-15(26)5-7-16)23-11-22(12-23,13-23)10-19(28)14-3-8-17(24)18(25)9-14;1-15(2,14(21)22)17-7-16(8-17,9-17)6-13(20)10-3-4-11(18)12(19)5-10;7-5-1-3-6(8)4-2-5/h3-9H,10-13H2,1-2H3,(H,27,29);3-5H,6-9H2,1-2H3,(H,21,22);1-4H,8H2
InChIKeyDJVVULLISXHBHY-UHFFFAOYSA-N
MW886.69 g/mol
LogP12.80
Rot. Bonds11

About 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline

2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline (PubChem CID 163519835) has the molecular formula C46H46Cl4F2N2O5 and a molecular weight of 886.69 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline.

Molecular Properties

Compound Name2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline
PubChem CID163519835
Molecular FormulaC46H46Cl4F2N2O5
Molecular Weight886.69 g/mol
Exact Mass884.21
IUPAC Name2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline
SMILESCC(C)(C(=O)Nc1ccc(F)cc1)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.CC(C)(C(=O)O)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.Nc1ccc(F)cc1
InChIInChI=1S/C23H22Cl2FNO2.C17H18Cl2O3.C6H6FN/c1-21(2,20(29)27-16-6-4-15(26)5-7-16)23-11-22(12-23,13-23)10-19(28)14-3-8-17(24)18(25)9-14;1-15(2,14(21)22)17-7-16(8-17,9-17)6-13(20)10-3-4-11(18)12(19)5-10;7-5-1-3-6(8)4-2-5/h3-9H,10-13H2,1-2H3,(H,27,29);3-5H,6-9H2,1-2H3,(H,21,22);1-4H,8H2
InChIKeyDJVVULLISXHBHY-UHFFFAOYSA-N
XLogP12.80
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.69
LogP ≤ 512.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dichlorophenyl)-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
CID 108968831
2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone
CID 163926312
3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide
CID 163425201
2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone
CID 163543434
[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2535262
1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 24724011
3-chloro-4-fluoro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198111
3-chloro-4-fluoro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198112
4-chloro-3-fluoro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198219
N-[4-(tert-butylamino)phenyl]-3,4-dichlorobenzamide
CID 112984878
4-chloro-N-(4-fluorophenyl)-3-methylbenzamide
CID 122630273
4-amino-2-chloro-N-(4-fluorophenyl)benzamide
CID 16787993

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline?
The IUPAC name of 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline (CID 163519835) is 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline.
What is the SMILES notation for 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline?
The canonical SMILES for 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline is CC(C)(C(=O)Nc1ccc(F)cc1)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.CC(C)(C(=O)O)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.Nc1ccc(F)cc1.
What is the InChIKey of 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline?
The InChIKey is DJVVULLISXHBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FNO2.C17H18Cl2O3.C6H6FN/c1-21(2,20(29)27-16-6-4-15(26)5-7-16)23-11-22(12-23,13-23)10-19(28)14-3-8-17(24)18(25)9-14;1-15(2,14(21)22)17-7-16(8-17,9-17)6-13(20)10-3-4-11(18)12(19)5-10;7-5-1-3-6(8)4-2-5/h3-9H,10-13H2,1-2H3,(H,27,29);3-5H,6-9H2,1-2H3,(H,21,22);1-4H,8H2.
What are the key properties of 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline?
2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline has a molecular weight of 886.69 g/mol, XLogP of 12.80, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline is sourced from PubChem (CID 163519835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).