N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide

C23H33Cl3FN3O5 — CID 155640667

IUPACN-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)COC3CCC(Cl)C(Cl)C3)(CC1)C(=O)N2
InChIInChI=1S/C23H33Cl3FN3O5/c24-15-3-1-13(9-17(15)26)34-11-19(31)28-22-5-7-23(8-6-22,30-21(22)33)29-20(32)12-35-14-2-4-16(25)18(27)10-14/h13-18H,1-12H2,(H,28,31)(H,29,32)(H,30,33)
InChIKeyHMSRYCPKVTZSGG-UHFFFAOYSA-N
MW556.89 g/mol
LogP2.66
Rot. Bonds8

About N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide

N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide (PubChem CID 155640667) has the molecular formula C23H33Cl3FN3O5 and a molecular weight of 556.89 g/mol. Its IUPAC name is N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide.

Molecular Properties

Compound NameN-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide
PubChem CID155640667
Molecular FormulaC23H33Cl3FN3O5
Molecular Weight556.89 g/mol
Exact Mass555.15
IUPAC NameN-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)COC3CCC(Cl)C(Cl)C3)(CC1)C(=O)N2
InChIInChI=1S/C23H33Cl3FN3O5/c24-15-3-1-13(9-17(15)26)34-11-19(31)28-22-5-7-23(8-6-22,30-21(22)33)29-20(32)12-35-14-2-4-16(25)18(27)10-14/h13-18H,1-12H2,(H,28,31)(H,29,32)(H,30,33)
InChIKeyHMSRYCPKVTZSGG-UHFFFAOYSA-N
XLogP2.66
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.89
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide?
The IUPAC name of 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) is N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide.
What is the SMILES notation for N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide?
The canonical SMILES for N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)COC3CCC(Cl)C(Cl)C3)(CC1)C(=O)N2.
What is the InChIKey of N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide?
The InChIKey is HMSRYCPKVTZSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33Cl3FN3O5/c24-15-3-1-13(9-17(15)26)34-11-19(31)28-22-5-7-23(8-6-22,30-21(22)33)29-20(32)12-35-14-2-4-16(25)18(27)10-14/h13-18H,1-12H2,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide?
N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide has a molecular weight of 556.89 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]-2-(3,4-dichlorocyclohexyl)oxyacetamide is sourced from PubChem (CID 155640667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).