N-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane

C23H40F2N2O5 — CID 164604464

IUPACN-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane
SMILESCC.CC(=O)NC(C(=O)N1CCCC(COC(F)F)C1)C(C)OCC12CCC(CC1)OC2
InChIInChI=1S/C21H34F2N2O5.C2H6/c1-14(29-12-21-7-5-17(6-8-21)30-13-21)18(24-15(2)26)19(27)25-9-3-4-16(10-25)11-28-20(22)23;1-2/h14,16-18,20H,3-13H2,1-2H3,(H,24,26);1-2H3
InChIKeyKPIWQAOFSAEGCS-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.36
Rot. Bonds9

About N-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane

N-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane (PubChem CID 164604464) has the molecular formula C23H40F2N2O5 and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane.

Molecular Properties

Compound NameN-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane
PubChem CID164604464
Molecular FormulaC23H40F2N2O5
Molecular Weight462.58 g/mol
Exact Mass462.29
IUPAC NameN-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane
SMILESCC.CC(=O)NC(C(=O)N1CCCC(COC(F)F)C1)C(C)OCC12CCC(CC1)OC2
InChIInChI=1S/C21H34F2N2O5.C2H6/c1-14(29-12-21-7-5-17(6-8-21)30-13-21)18(24-15(2)26)19(27)25-9-3-4-16(10-25)11-28-20(22)23;1-2/h14,16-18,20H,3-13H2,1-2H3,(H,24,26);1-2H3
InChIKeyKPIWQAOFSAEGCS-UHFFFAOYSA-N
XLogP3.36
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one
CID 175981419
N-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]acetamide
CID 170759068
N-[1-(6-azaspiro[2.5]octan-6-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide
CID 171593689
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 164605028
N-[1-(4,4-difluoropiperidin-1-yl)-3-(oxan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide
CID 164604744
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]-2-methylpropanamide
CID 171593725
tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2R,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 175981322
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide
CID 170755642
(2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide
CID 164604348
methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate
CID 170758942
methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate
CID 170759176
N-[1-[3-(hydroxymethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 110900075

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane?
The IUPAC name of N-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane (CID 164604464) is N-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane.
What is the SMILES notation for N-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane?
The canonical SMILES for N-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane is CC.CC(=O)NC(C(=O)N1CCCC(COC(F)F)C1)C(C)OCC12CCC(CC1)OC2.
What is the InChIKey of N-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane?
The InChIKey is KPIWQAOFSAEGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2N2O5.C2H6/c1-14(29-12-21-7-5-17(6-8-21)30-13-21)18(24-15(2)26)19(27)25-9-3-4-16(10-25)11-28-20(22)23;1-2/h14,16-18,20H,3-13H2,1-2H3,(H,24,26);1-2H3.
What are the key properties of N-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane?
N-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane has a molecular weight of 462.58 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane is sourced from PubChem (CID 164604464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).