N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-fluoro-6-methylpiperidine-2-carboxamide

C23H36ClF2N3O4 — CID 146957553

IUPACN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-fluoro-6-methylpiperidine-2-carboxamide
SMILESCC1NC(C(=O)NC23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)C(O)C3)CCC1F
InChIInChI=1S/C23H36ClF2N3O4/c1-13-16(25)4-5-18(27-13)21(32)29-22-6-8-23(9-7-22,19(30)11-22)28-20(31)12-33-14-2-3-15(24)17(26)10-14/h13-19,27,30H,2-12H2,1H3,(H,28,31)(H,29,32)
InChIKeyWYTBJAQCUQHHEZ-UHFFFAOYSA-N
MW492.01 g/mol
LogP2.03
Rot. Bonds6

About N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-fluoro-6-methylpiperidine-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-fluoro-6-methylpiperidine-2-carboxamide (PubChem CID 146957553) has the molecular formula C23H36ClF2N3O4 and a molecular weight of 492.01 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-fluoro-6-methylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-fluoro-6-methylpiperidine-2-carboxamide
PubChem CID146957553
Molecular FormulaC23H36ClF2N3O4
Molecular Weight492.01 g/mol
Exact Mass491.24
IUPAC NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-fluoro-6-methylpiperidine-2-carboxamide
SMILESCC1NC(C(=O)NC23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)C(O)C3)CCC1F
InChIInChI=1S/C23H36ClF2N3O4/c1-13-16(25)4-5-18(27-13)21(32)29-22-6-8-23(9-7-22,19(30)11-22)28-20(31)12-33-14-2-3-15(24)17(26)10-14/h13-19,27,30H,2-12H2,1H3,(H,28,31)(H,29,32)
InChIKeyWYTBJAQCUQHHEZ-UHFFFAOYSA-N
XLogP2.03
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.01
LogP ≤ 52.03
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 N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-fluoro-6-methylpiperidine-2-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-fluoro-6-methylpiperidine-2-carboxamide (CID 146957553) is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-fluoro-6-methylpiperidine-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]-5-fluoro-6-methylpiperidine-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-fluoro-6-methylpiperidine-2-carboxamide is CC1NC(C(=O)NC23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)C(O)C3)CCC1F.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-fluoro-6-methylpiperidine-2-carboxamide?
The InChIKey is WYTBJAQCUQHHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClF2N3O4/c1-13-16(25)4-5-18(27-13)21(32)29-22-6-8-23(9-7-22,19(30)11-22)28-20(31)12-33-14-2-3-15(24)17(26)10-14/h13-19,27,30H,2-12H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-fluoro-6-methylpiperidine-2-carboxamide?
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-fluoro-6-methylpiperidine-2-carboxamide has a molecular weight of 492.01 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 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]-5-fluoro-6-methylpiperidine-2-carboxamide is sourced from PubChem (CID 146957553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).