(5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen

C26H45F2NO2 — CID 145485058

IUPAC(5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen
SMILESCC.CC.CC.C[C@H](CCCC(=O)NCc1ccccc1)COc1cc(F)cc(F)c1.[H][H].[H][H]
InChIInChI=1S/C20H23F2NO2.3C2H6.2H2/c1-15(14-25-19-11-17(21)10-18(22)12-19)6-5-9-20(24)23-13-16-7-3-2-4-8-16;3*1-2;;/h2-4,7-8,10-12,15H,5-6,9,13-14H2,1H3,(H,23,24);3*1-2H3;2*1H/t15-;;;;;/m1...../s1
InChIKeyOTINVEBJIXEAGN-SLUOLVIESA-N
MW441.65 g/mol
LogP8.04
Rot. Bonds9

About (5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen

(5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen (PubChem CID 145485058) has the molecular formula C26H45F2NO2 and a molecular weight of 441.65 g/mol. Its IUPAC name is (5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name(5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen
PubChem CID145485058
Molecular FormulaC26H45F2NO2
Molecular Weight441.65 g/mol
Exact Mass441.34
IUPAC Name(5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen
SMILESCC.CC.CC.C[C@H](CCCC(=O)NCc1ccccc1)COc1cc(F)cc(F)c1.[H][H].[H][H]
InChIInChI=1S/C20H23F2NO2.3C2H6.2H2/c1-15(14-25-19-11-17(21)10-18(22)12-19)6-5-9-20(24)23-13-16-7-3-2-4-8-16;3*1-2;;/h2-4,7-8,10-12,15H,5-6,9,13-14H2,1H3,(H,23,24);3*1-2H3;2*1H/t15-;;;;;/m1...../s1
InChIKeyOTINVEBJIXEAGN-SLUOLVIESA-N
XLogP8.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.65
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-(3,5-difluorophenoxy)-2-methylhexanamide
CID 145485010
N-benzyl-4,4-difluorobutanamide
CID 132965820
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
5-(benzylamino)-2-methyl-5-oxopentanoic acid
CID 112515547
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
N-benzyl-4-fluoro-7-oxooctanamide
CID 154713599
N-benzyl-6-oxohexanamide
CID 172715262
N-benzylundecanamide
CID 5078198
N-benzyl-4-bromooctanamide
CID 174470522
N-benzyl-4-(2-ethoxyphenoxy)butanamide
CID 78774394
N-benzyl-N'-(2-methylpropylideneamino)butanediamide
CID 4924753
[(2R)-5-(benzylamino)-2-(hydroxymethyl)-5-oxopentyl] acetate
CID 132547742

Frequently Asked Questions

What is the IUPAC name of (5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen?
The IUPAC name of (5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen (CID 145485058) is (5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen.
What is the SMILES notation for (5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen?
The canonical SMILES for (5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen is CC.CC.CC.C[C@H](CCCC(=O)NCc1ccccc1)COc1cc(F)cc(F)c1.[H][H].[H][H].
What is the InChIKey of (5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen?
The InChIKey is OTINVEBJIXEAGN-SLUOLVIESA-N. The full InChI is InChI=1S/C20H23F2NO2.3C2H6.2H2/c1-15(14-25-19-11-17(21)10-18(22)12-19)6-5-9-20(24)23-13-16-7-3-2-4-8-16;3*1-2;;/h2-4,7-8,10-12,15H,5-6,9,13-14H2,1H3,(H,23,24);3*1-2H3;2*1H/t15-;;;;;/m1...../s1.
What are the key properties of (5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen?
(5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen has a molecular weight of 441.65 g/mol, XLogP of 8.04, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-benzyl-6-(3,5-difluorophenoxy)-5-methylhexanamide;ethane;molecular hydrogen is sourced from PubChem (CID 145485058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).