4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide

C23H38ClFN4O3 — CID 162498820

IUPAC4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCC1CNC(CNC(=O)C23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)CC3)CN1
InChIInChI=1S/C23H38ClFN4O3/c1-15-11-27-16(12-26-15)13-28-21(31)22-4-7-23(8-5-22,9-6-22)29-20(30)14-32-17-2-3-18(24)19(25)10-17/h15-19,26-27H,2-14H2,1H3,(H,28,31)(H,29,30)
InChIKeyKEZFWLOUDFLGSL-UHFFFAOYSA-N
MW473.03 g/mol
LogP1.78
Rot. Bonds7

About 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 162498820) has the molecular formula C23H38ClFN4O3 and a molecular weight of 473.03 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID162498820
Molecular FormulaC23H38ClFN4O3
Molecular Weight473.03 g/mol
Exact Mass472.26
IUPAC Name4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCC1CNC(CNC(=O)C23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)CC3)CN1
InChIInChI=1S/C23H38ClFN4O3/c1-15-11-27-16(12-26-15)13-28-21(31)22-4-7-23(8-5-22,9-6-22)29-20(30)14-32-17-2-3-18(24)19(25)10-17/h15-19,26-27H,2-14H2,1H3,(H,28,31)(H,29,30)
InChIKeyKEZFWLOUDFLGSL-UHFFFAOYSA-N
XLogP1.78
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.03
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 162498820) is 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide is CC1CNC(CNC(=O)C23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)CC3)CN1.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is KEZFWLOUDFLGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38ClFN4O3/c1-15-11-27-16(12-26-15)13-28-21(31)22-4-7-23(8-5-22,9-6-22)29-20(30)14-32-17-2-3-18(24)19(25)10-17/h15-19,26-27H,2-14H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 473.03 g/mol, XLogP of 1.78, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 162498820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).