3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide

C21H30Cl3FN2O3 — CID 152846786

IUPAC3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CC(C(=O)NCC3CCC(Cl)C(Cl)C3)(C1)C2
InChIInChI=1S/C21H30Cl3FN2O3/c22-14-3-1-12(5-16(14)24)7-26-19(29)20-9-21(10-20,11-20)27-18(28)8-30-13-2-4-15(23)17(25)6-13/h12-17H,1-11H2,(H,26,29)(H,27,28)
InChIKeyAMDOXFKMCSUHOV-UHFFFAOYSA-N
MW483.84 g/mol
LogP3.67
Rot. Bonds7

About 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide

3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 152846786) has the molecular formula C21H30Cl3FN2O3 and a molecular weight of 483.84 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID152846786
Molecular FormulaC21H30Cl3FN2O3
Molecular Weight483.84 g/mol
Exact Mass482.13
IUPAC Name3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CC(C(=O)NCC3CCC(Cl)C(Cl)C3)(C1)C2
InChIInChI=1S/C21H30Cl3FN2O3/c22-14-3-1-12(5-16(14)24)7-26-19(29)20-9-21(10-20,11-20)27-18(28)8-30-13-2-4-15(23)17(25)6-13/h12-17H,1-11H2,(H,26,29)(H,27,28)
InChIKeyAMDOXFKMCSUHOV-UHFFFAOYSA-N
XLogP3.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.84
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide 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

3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 162498837
N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide
CID 149173544
4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 162498820
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide
CID 155640689
N-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide
CID 145398683
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[3-(4-chloro-3-fluorocyclohexyl)oxy-2-oxopyrrolidin-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 155634044
N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazolidine-4-carboxamide
CID 155790477
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155640720
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide
CID 155634009
N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide
CID 155790497
N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide
CID 155640675
N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide
CID 155640667

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 152846786) is 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CC(C(=O)NCC3CCC(Cl)C(Cl)C3)(C1)C2.
What is the InChIKey of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is AMDOXFKMCSUHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl3FN2O3/c22-14-3-1-12(5-16(14)24)7-26-19(29)20-9-21(10-20,11-20)27-18(28)8-30-13-2-4-15(23)17(25)6-13/h12-17H,1-11H2,(H,26,29)(H,27,28).
What are the key properties of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 483.84 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 152846786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).