N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide

C26H42ClFN4O5 — CID 153250879

IUPACN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCCC(N4CCOCC4)N3)(CC1)CC2O
InChIInChI=1S/C26H42ClFN4O5/c27-18-5-4-17(14-19(18)28)37-16-23(34)30-26-8-6-25(7-9-26,15-21(26)33)31-24(35)20-2-1-3-22(29-20)32-10-12-36-13-11-32/h17-22,29,33H,1-16H2,(H,30,34)(H,31,35)
InChIKeyFFSDPRKKIBNTFY-UHFFFAOYSA-N
MW545.10 g/mol
LogP1.35
Rot. Bonds7

About N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide (PubChem CID 153250879) has the molecular formula C26H42ClFN4O5 and a molecular weight of 545.10 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide
PubChem CID153250879
Molecular FormulaC26H42ClFN4O5
Molecular Weight545.10 g/mol
Exact Mass544.28
IUPAC NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCCC(N4CCOCC4)N3)(CC1)CC2O
InChIInChI=1S/C26H42ClFN4O5/c27-18-5-4-17(14-19(18)28)37-16-23(34)30-26-8-6-25(7-9-26,15-21(26)33)31-24(35)20-2-1-3-22(29-20)32-10-12-36-13-11-32/h17-22,29,33H,1-16H2,(H,30,34)(H,31,35)
InChIKeyFFSDPRKKIBNTFY-UHFFFAOYSA-N
XLogP1.35
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.10
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide (CID 153250879) is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCCC(N4CCOCC4)N3)(CC1)CC2O.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide?
The InChIKey is FFSDPRKKIBNTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42ClFN4O5/c27-18-5-4-17(14-19(18)28)37-16-23(34)30-26-8-6-25(7-9-26,15-21(26)33)31-24(35)20-2-1-3-22(29-20)32-10-12-36-13-11-32/h17-22,29,33H,1-16H2,(H,30,34)(H,31,35).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide?
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide has a molecular weight of 545.10 g/mol, XLogP of 1.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide is sourced from PubChem (CID 153250879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).