N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C22H26ClFN2O4 — CID 155265041

IUPACN-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CC(NC(=O)C3Cc4ccccc4O3)(C1)C2
InChIInChI=1S/C22H26ClFN2O4/c23-15-6-5-14(8-16(15)24)29-9-19(27)25-21-10-22(11-21,12-21)26-20(28)18-7-13-3-1-2-4-17(13)30-18/h1-4,14-16,18H,5-12H2,(H,25,27)(H,26,28)
InChIKeyDCQHSTKXVXHTEL-UHFFFAOYSA-N
MW436.91 g/mol
LogP2.41
Rot. Bonds6

About N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide

N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 155265041) has the molecular formula C22H26ClFN2O4 and a molecular weight of 436.91 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID155265041
Molecular FormulaC22H26ClFN2O4
Molecular Weight436.91 g/mol
Exact Mass436.16
IUPAC NameN-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CC(NC(=O)C3Cc4ccccc4O3)(C1)C2
InChIInChI=1S/C22H26ClFN2O4/c23-15-6-5-14(8-16(15)24)29-9-19(27)25-21-10-22(11-21,12-21)26-20(28)18-7-13-3-1-2-4-17(13)30-18/h1-4,14-16,18H,5-12H2,(H,25,27)(H,26,28)
InChIKeyDCQHSTKXVXHTEL-UHFFFAOYSA-N
XLogP2.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-2-carboxamide
CID 162446337
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-[3-[3-(4-chloro-3-fluorocyclohexyl)oxy-2-oxopyrrolidin-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 155634044
3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 152846786
3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 162498837
N-[1-(chloromethyl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114303404
N-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 106300784
(3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 142586574
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
(3R)-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 163542605
3-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 66032698
N-[1-(aminomethyl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 63754394

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 155265041) is N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CC(NC(=O)C3Cc4ccccc4O3)(C1)C2.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is DCQHSTKXVXHTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O4/c23-15-6-5-14(8-16(15)24)29-9-19(27)25-21-10-22(11-21,12-21)26-20(28)18-7-13-3-1-2-4-17(13)30-18/h1-4,14-16,18H,5-12H2,(H,25,27)(H,26,28).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 436.91 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 155265041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).