N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide

C24H38ClFN4O4 — CID 146728566

IUPACN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CNC4CCCCN43)(CC1)CC2O
InChIInChI=1S/C24H38ClFN4O4/c25-16-5-4-15(11-17(16)26)34-14-21(32)28-24-8-6-23(7-9-24,12-19(24)31)29-22(33)18-13-27-20-3-1-2-10-30(18)20/h15-20,27,31H,1-14H2,(H,28,32)(H,29,33)
InChIKeyNYNRSFVOROIHAD-UHFFFAOYSA-N
MW501.04 g/mol
LogP1.33
Rot. Bonds6

About N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 146728566) has the molecular formula C24H38ClFN4O4 and a molecular weight of 501.04 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide
PubChem CID146728566
Molecular FormulaC24H38ClFN4O4
Molecular Weight501.04 g/mol
Exact Mass500.26
IUPAC NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CNC4CCCCN43)(CC1)CC2O
InChIInChI=1S/C24H38ClFN4O4/c25-16-5-4-15(11-17(16)26)34-14-21(32)28-24-8-6-23(7-9-24,12-19(24)31)29-22(33)18-13-27-20-3-1-2-10-30(18)20/h15-20,27,31H,1-14H2,(H,28,32)(H,29,33)
InChIKeyNYNRSFVOROIHAD-UHFFFAOYSA-N
XLogP1.33
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.04
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide with MolForge

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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]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide (CID 146728566) is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CNC4CCCCN43)(CC1)CC2O.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is NYNRSFVOROIHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38ClFN4O4/c25-16-5-4-15(11-17(16)26)34-14-21(32)28-24-8-6-23(7-9-24,12-19(24)31)29-22(33)18-13-27-20-3-1-2-10-30(18)20/h15-20,27,31H,1-14H2,(H,28,32)(H,29,33).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide?
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 501.04 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 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]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 146728566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).