N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane

C21H35F5N2O3 — CID 164603899

IUPACN-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane
SMILESCC.CC(=O)NC(C(=O)N1CCC(C(F)(F)F)CC1)C(C)OCC1CCC(F)(F)CC1
InChIInChI=1S/C19H29F5N2O3.C2H6/c1-12(29-11-14-3-7-18(20,21)8-4-14)16(25-13(2)27)17(28)26-9-5-15(6-10-26)19(22,23)24;1-2/h12,14-16H,3-11H2,1-2H3,(H,25,27);1-2H3
InChIKeyFCTKYXHEJAIMRP-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.55
Rot. Bonds6

About N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane

N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane (PubChem CID 164603899) has the molecular formula C21H35F5N2O3 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane.

Molecular Properties

Compound NameN-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane
PubChem CID164603899
Molecular FormulaC21H35F5N2O3
Molecular Weight458.51 g/mol
Exact Mass458.26
IUPAC NameN-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane
SMILESCC.CC(=O)NC(C(=O)N1CCC(C(F)(F)F)CC1)C(C)OCC1CCC(F)(F)CC1
InChIInChI=1S/C19H29F5N2O3.C2H6/c1-12(29-11-14-3-7-18(20,21)8-4-14)16(25-13(2)27)17(28)26-9-5-15(6-10-26)19(22,23)24;1-2/h12,14-16H,3-11H2,1-2H3,(H,25,27);1-2H3
InChIKeyFCTKYXHEJAIMRP-UHFFFAOYSA-N
XLogP4.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[2-[3-fluoro-5-(trifluoromethyl)cyclohexyl]oxyethyl]-4-methyl-2-(methylamino)pentanamide
CID 118349035
1-[3-Amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 162606109
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide
CID 164603900
(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 164604108
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]acetamide
CID 164604109
2-methyl-N-[3-(oxan-4-ylmethoxy)-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]propanamide
CID 164604142
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-oxobutan-2-yl]acetamide
CID 164604383
(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-morpholin-4-ylbutan-1-one
CID 164604473
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-morpholin-4-yl-1-oxobutan-2-yl]acetamide
CID 164604550
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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxobutan-2-yl]acetamide
CID 164604815
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]acetamide;ethane
CID 164604854

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane?
The IUPAC name of N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane (CID 164603899) is N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane.
What is the SMILES notation for N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane?
The canonical SMILES for N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane is CC.CC(=O)NC(C(=O)N1CCC(C(F)(F)F)CC1)C(C)OCC1CCC(F)(F)CC1.
What is the InChIKey of N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane?
The InChIKey is FCTKYXHEJAIMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F5N2O3.C2H6/c1-12(29-11-14-3-7-18(20,21)8-4-14)16(25-13(2)27)17(28)26-9-5-15(6-10-26)19(22,23)24;1-2/h12,14-16H,3-11H2,1-2H3,(H,25,27);1-2H3.
What are the key properties of N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane?
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane has a molecular weight of 458.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane is sourced from PubChem (CID 164603899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).