3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide

C22H23Cl2FN2O4 — CID 166896085

IUPAC3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(NC(CO)c1ccc(Cl)cc1)C12CC(NC(O)COc3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C22H23Cl2FN2O4/c23-14-3-1-13(2-4-14)18(8-28)26-20(30)21-10-22(11-21,12-21)27-19(29)9-31-15-5-6-16(24)17(25)7-15/h1-7,18-19,27-29H,8-12H2,(H,26,30)
InChIKeyDMGYGSWRMPSZHZ-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.19
Rot. Bonds9

About 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide

3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 166896085) has the molecular formula C22H23Cl2FN2O4 and a molecular weight of 469.34 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID166896085
Molecular FormulaC22H23Cl2FN2O4
Molecular Weight469.34 g/mol
Exact Mass468.10
IUPAC Name3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(NC(CO)c1ccc(Cl)cc1)C12CC(NC(O)COc3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C22H23Cl2FN2O4/c23-14-3-1-13(2-4-14)18(8-28)26-20(30)21-10-22(11-21,12-21)27-19(29)9-31-15-5-6-16(24)17(25)7-15/h1-7,18-19,27-29H,8-12H2,(H,26,30)
InChIKeyDMGYGSWRMPSZHZ-UHFFFAOYSA-N
XLogP3.19
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 170087553
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]pent-4-enamide
CID 166896083
[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 138733242
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-methylphenyl)propan-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157445836
3-(4-chloro-3-fluorophenoxy)-2-methylpropan-1-ol
CID 115871138
4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 167012540
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-ethoxybenzamide
CID 110004555
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(2,5-difluorophenyl)acetamide
CID 110004284
N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-fluoropyridine-4-carboxamide
CID 86800518
2-(4-chloro-3-fluorophenoxy)-N-[3-[3-(4-chlorophenoxy)-5-hydroxy-2-oxopentyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 158714645
4-chloro-3-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103944860

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 166896085) is 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide is O=C(NC(CO)c1ccc(Cl)cc1)C12CC(NC(O)COc3ccc(Cl)c(F)c3)(C1)C2.
What is the InChIKey of 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is DMGYGSWRMPSZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O4/c23-14-3-1-13(2-4-14)18(8-28)26-20(30)21-10-22(11-21,12-21)27-19(29)9-31-15-5-6-16(24)17(25)7-15/h1-7,18-19,27-29H,8-12H2,(H,26,30).
What are the key properties of 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide?
3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 469.34 g/mol, XLogP of 3.19, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 166896085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).