ethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene

C30H44F3NO2 — CID 143454307

IUPACethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene
SMILESCC.CCCCC(=O)NCC1CCC(CC)C(c2cc(C(F)(F)F)ccc2C)O1.Cc1ccccc1
InChIInChI=1S/C21H30F3NO2.C7H8.C2H6/c1-4-6-7-19(26)25-13-17-11-9-15(5-2)20(27-17)18-12-16(21(22,23)24)10-8-14(18)3;1-7-5-3-2-4-6-7;1-2/h8,10,12,15,17,20H,4-7,9,11,13H2,1-3H3,(H,25,26);2-6H,1H3;1-2H3
InChIKeyUMVZOUVCWLFZON-UHFFFAOYSA-N
MW507.68 g/mol
LogP8.59
Rot. Bonds7

About ethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene

ethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene (PubChem CID 143454307) has the molecular formula C30H44F3NO2 and a molecular weight of 507.68 g/mol. Its IUPAC name is ethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene.

Molecular Properties

Compound Nameethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene
PubChem CID143454307
Molecular FormulaC30H44F3NO2
Molecular Weight507.68 g/mol
Exact Mass507.33
IUPAC Nameethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene
SMILESCC.CCCCC(=O)NCC1CCC(CC)C(c2cc(C(F)(F)F)ccc2C)O1.Cc1ccccc1
InChIInChI=1S/C21H30F3NO2.C7H8.C2H6/c1-4-6-7-19(26)25-13-17-11-9-15(5-2)20(27-17)18-12-16(21(22,23)24)10-8-14(18)3;1-7-5-3-2-4-6-7;1-2/h8,10,12,15,17,20H,4-7,9,11,13H2,1-3H3,(H,25,26);2-6H,1H3;1-2H3
InChIKeyUMVZOUVCWLFZON-UHFFFAOYSA-N
XLogP8.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,5S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)azepan-2-one
CID 44412225
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-phenylacetamide
CID 2870138
N-[2-(benzyloxy)ethyl]-3,3-diphenylpropanamide
CID 6456612
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-phenylpropanamide
CID 2969719
N-[2-[2-[bis(4-fluorophenyl)methoxy]ethylamino]ethyl]-3-phenylpropanamide
CID 10765459
N-(cyanomethyl)-4-methyl-2-[3-(4-morpholin-2-ylphenyl)phenyl]pentanamide
CID 44348116
2-[(1S,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 86288680
2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide
CID 15737566
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,3-diphenylpropanamide
CID 2877812
2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]oxypropan-2-yl]acetamide
CID 15737565
2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 101089877
N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 101097923

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene?
The IUPAC name of ethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene (CID 143454307) is ethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene.
What is the SMILES notation for ethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene?
The canonical SMILES for ethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene is CC.CCCCC(=O)NCC1CCC(CC)C(c2cc(C(F)(F)F)ccc2C)O1.Cc1ccccc1.
What is the InChIKey of ethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene?
The InChIKey is UMVZOUVCWLFZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3NO2.C7H8.C2H6/c1-4-6-7-19(26)25-13-17-11-9-15(5-2)20(27-17)18-12-16(21(22,23)24)10-8-14(18)3;1-7-5-3-2-4-6-7;1-2/h8,10,12,15,17,20H,4-7,9,11,13H2,1-3H3,(H,25,26);2-6H,1H3;1-2H3.
What are the key properties of ethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene?
ethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene has a molecular weight of 507.68 g/mol, XLogP of 8.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide;toluene is sourced from PubChem (CID 143454307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).