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

C22H35ClFN3O5 — CID 146688546

IUPACN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-hydroxypiperidine-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCCC(O)N3)(CC1)CC2O
InChIInChI=1S/C22H35ClFN3O5/c23-14-5-4-13(10-15(14)24)32-12-19(30)26-22-8-6-21(7-9-22,11-17(22)28)27-20(31)16-2-1-3-18(29)25-16/h13-18,25,28-29H,1-12H2,(H,26,30)(H,27,31)
InChIKeyHUVFJKYOBNGDFA-UHFFFAOYSA-N
MW475.99 g/mol
LogP1.01
Rot. Bonds6

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

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-hydroxypiperidine-2-carboxamide (PubChem CID 146688546) has the molecular formula C22H35ClFN3O5 and a molecular weight of 475.99 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-hydroxypiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-hydroxypiperidine-2-carboxamide
PubChem CID146688546
Molecular FormulaC22H35ClFN3O5
Molecular Weight475.99 g/mol
Exact Mass475.22
IUPAC NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-hydroxypiperidine-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCCC(O)N3)(CC1)CC2O
InChIInChI=1S/C22H35ClFN3O5/c23-14-5-4-13(10-15(14)24)32-12-19(30)26-22-8-6-21(7-9-22,11-17(22)28)27-20(31)16-2-1-3-18(29)25-16/h13-18,25,28-29H,1-12H2,(H,26,30)(H,27,31)
InChIKeyHUVFJKYOBNGDFA-UHFFFAOYSA-N
XLogP1.01
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.99
LogP ≤ 51.01
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-hydroxypiperidine-2-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-hydroxypiperidine-2-carboxamide (CID 146688546) is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-hydroxypiperidine-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-hydroxypiperidine-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-hydroxypiperidine-2-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCCC(O)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-hydroxypiperidine-2-carboxamide?
The InChIKey is HUVFJKYOBNGDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClFN3O5/c23-14-5-4-13(10-15(14)24)32-12-19(30)26-22-8-6-21(7-9-22,11-17(22)28)27-20(31)16-2-1-3-18(29)25-16/h13-18,25,28-29H,1-12H2,(H,26,30)(H,27,31).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-hydroxypiperidine-2-carboxamide?
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-hydroxypiperidine-2-carboxamide has a molecular weight of 475.99 g/mol, XLogP of 1.01, 6 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-hydroxypiperidine-2-carboxamide is sourced from PubChem (CID 146688546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).