N-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide

C27H42Cl2FN3O3 — CID 168800716

IUPACN-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(C(=O)N3CCN(C4CCC(Cl)CC4)CC3)(CC1)CC2
InChIInChI=1S/C27H42Cl2FN3O3/c28-19-1-3-20(4-2-19)32-13-15-33(16-14-32)25(35)26-7-10-27(11-8-26,12-9-26)31-24(34)18-36-21-5-6-22(29)23(30)17-21/h19-23H,1-18H2,(H,31,34)
InChIKeyAQPVVFBFJNRTGH-UHFFFAOYSA-N
MW546.56 g/mol
LogP4.40
Rot. Bonds6

About N-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide

N-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide (PubChem CID 168800716) has the molecular formula C27H42Cl2FN3O3 and a molecular weight of 546.56 g/mol. Its IUPAC name is N-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide.

Molecular Properties

Compound NameN-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide
PubChem CID168800716
Molecular FormulaC27H42Cl2FN3O3
Molecular Weight546.56 g/mol
Exact Mass545.26
IUPAC NameN-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(C(=O)N3CCN(C4CCC(Cl)CC4)CC3)(CC1)CC2
InChIInChI=1S/C27H42Cl2FN3O3/c28-19-1-3-20(4-2-19)32-13-15-33(16-14-32)25(35)26-7-10-27(11-8-26,12-9-26)31-24(34)18-36-21-5-6-22(29)23(30)17-21/h19-23H,1-18H2,(H,31,34)
InChIKeyAQPVVFBFJNRTGH-UHFFFAOYSA-N
XLogP4.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide?
The IUPAC name of N-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide (CID 168800716) is N-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide.
What is the SMILES notation for N-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide?
The canonical SMILES for N-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(C(=O)N3CCN(C4CCC(Cl)CC4)CC3)(CC1)CC2.
What is the InChIKey of N-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide?
The InChIKey is AQPVVFBFJNRTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42Cl2FN3O3/c28-19-1-3-20(4-2-19)32-13-15-33(16-14-32)25(35)26-7-10-27(11-8-26,12-9-26)31-24(34)18-36-21-5-6-22(29)23(30)17-21/h19-23H,1-18H2,(H,31,34).
What are the key properties of N-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide?
N-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide has a molecular weight of 546.56 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chlorocyclohexyl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide is sourced from PubChem (CID 168800716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).