N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide

C23H36Cl2FNO4 — CID 155640675

IUPACN-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(OCC3CCC(Cl)CC3)(CC1)CC2O
InChIInChI=1S/C23H36Cl2FNO4/c24-16-3-1-15(2-4-16)13-31-22-7-9-23(10-8-22,20(28)12-22)27-21(29)14-30-17-5-6-18(25)19(26)11-17/h15-20,28H,1-14H2,(H,27,29)
InChIKeyHSVFDBLUYBVFLV-UHFFFAOYSA-N
MW480.45 g/mol
LogP4.25
Rot. Bonds7

About N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide

N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide (PubChem CID 155640675) has the molecular formula C23H36Cl2FNO4 and a molecular weight of 480.45 g/mol. Its IUPAC name is N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide.

Molecular Properties

Compound NameN-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide
PubChem CID155640675
Molecular FormulaC23H36Cl2FNO4
Molecular Weight480.45 g/mol
Exact Mass479.20
IUPAC NameN-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(OCC3CCC(Cl)CC3)(CC1)CC2O
InChIInChI=1S/C23H36Cl2FNO4/c24-16-3-1-15(2-4-16)13-31-22-7-9-23(10-8-22,20(28)12-22)27-21(29)14-30-17-5-6-18(25)19(26)11-17/h15-20,28H,1-14H2,(H,27,29)
InChIKeyHSVFDBLUYBVFLV-UHFFFAOYSA-N
XLogP4.25
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155640720
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide
CID 155640689
N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(hydroxymethyl)piperidine-2-carboxamide
CID 148795706
N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide
CID 147429882
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 162453936
N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide
CID 147779172
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide
CID 155633947
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide
CID 155633916
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 155633858
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide
CID 155633893
N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide
CID 147611675
3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 152846786

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide?
The IUPAC name of N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide (CID 155640675) is N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide.
What is the SMILES notation for N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide?
The canonical SMILES for N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(OCC3CCC(Cl)CC3)(CC1)CC2O.
What is the InChIKey of N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide?
The InChIKey is HSVFDBLUYBVFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36Cl2FNO4/c24-16-3-1-15(2-4-16)13-31-22-7-9-23(10-8-22,20(28)12-22)27-21(29)14-30-17-5-6-18(25)19(26)11-17/h15-20,28H,1-14H2,(H,27,29).
What are the key properties of N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide?
N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide has a molecular weight of 480.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide is sourced from PubChem (CID 155640675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).