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

C23H37ClFN3O5 — CID 146895649

IUPACN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(hydroxymethyl)piperidine-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCCC(CO)N3)(CC1)CC2O
InChIInChI=1S/C23H37ClFN3O5/c24-16-5-4-15(10-17(16)25)33-13-20(31)27-23-8-6-22(7-9-23,11-19(23)30)28-21(32)18-3-1-2-14(12-29)26-18/h14-19,26,29-30H,1-13H2,(H,27,31)(H,28,32)
InChIKeyJITRIJJGFDPLML-UHFFFAOYSA-N
MW490.02 g/mol
LogP1.05
Rot. Bonds7

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

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(hydroxymethyl)piperidine-2-carboxamide (PubChem CID 146895649) has the molecular formula C23H37ClFN3O5 and a molecular weight of 490.02 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(hydroxymethyl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(hydroxymethyl)piperidine-2-carboxamide
PubChem CID146895649
Molecular FormulaC23H37ClFN3O5
Molecular Weight490.02 g/mol
Exact Mass489.24
IUPAC NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(hydroxymethyl)piperidine-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCCC(CO)N3)(CC1)CC2O
InChIInChI=1S/C23H37ClFN3O5/c24-16-5-4-15(10-17(16)25)33-13-20(31)27-23-8-6-22(7-9-23,11-19(23)30)28-21(32)18-3-1-2-14(12-29)26-18/h14-19,26,29-30H,1-13H2,(H,27,31)(H,28,32)
InChIKeyJITRIJJGFDPLML-UHFFFAOYSA-N
XLogP1.05
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.02
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-(hydroxymethyl)piperidine-2-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(hydroxymethyl)piperidine-2-carboxamide (CID 146895649) is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(hydroxymethyl)piperidine-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-(hydroxymethyl)piperidine-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(hydroxymethyl)piperidine-2-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCCC(CO)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-(hydroxymethyl)piperidine-2-carboxamide?
The InChIKey is JITRIJJGFDPLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClFN3O5/c24-16-5-4-15(10-17(16)25)33-13-20(31)27-23-8-6-22(7-9-23,11-19(23)30)28-21(32)18-3-1-2-14(12-29)26-18/h14-19,26,29-30H,1-13H2,(H,27,31)(H,28,32).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(hydroxymethyl)piperidine-2-carboxamide?
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(hydroxymethyl)piperidine-2-carboxamide has a molecular weight of 490.02 g/mol, XLogP of 1.05, 7 rotatable bonds, 5 hydrogen bond donors, and 6 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-(hydroxymethyl)piperidine-2-carboxamide is sourced from PubChem (CID 146895649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).