3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane

C41H47F3N2O5 — CID 145417716

IUPAC3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane
SMILESCCC.CCC[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)Nc1ccc(-c2c(C)cc(C)cc2C)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H39F3N2O5.C3H8/c1-5-6-32(26-7-9-29(10-8-26)36(46)42-20-19-33(44)45)35(28-13-17-31(18-14-28)48-38(39,40)41)37(47)43-30-15-11-27(12-16-30)34-24(3)21-23(2)22-25(34)4;1-3-2/h7-18,21-22,32,35H,5-6,19-20H2,1-4H3,(H,42,46)(H,43,47)(H,44,45);3H2,1-2H3/t32-,35?;/m0./s1
InChIKeyPIYQKMYUXVGRHE-KUYQJEFXSA-N
MW704.83 g/mol
LogP10.10
Rot. Bonds13

About 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane

3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane (PubChem CID 145417716) has the molecular formula C41H47F3N2O5 and a molecular weight of 704.83 g/mol. Its IUPAC name is 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane.

Molecular Properties

Compound Name3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane
PubChem CID145417716
Molecular FormulaC41H47F3N2O5
Molecular Weight704.83 g/mol
Exact Mass704.34
IUPAC Name3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane
SMILESCCC.CCC[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)Nc1ccc(-c2c(C)cc(C)cc2C)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H39F3N2O5.C3H8/c1-5-6-32(26-7-9-29(10-8-26)36(46)42-20-19-33(44)45)35(28-13-17-31(18-14-28)48-38(39,40)41)37(47)43-30-15-11-27(12-16-30)34-24(3)21-23(2)22-25(34)4;1-3-2/h7-18,21-22,32,35H,5-6,19-20H2,1-4H3,(H,42,46)(H,43,47)(H,44,45);3H2,1-2H3/t32-,35?;/m0./s1
InChIKeyPIYQKMYUXVGRHE-KUYQJEFXSA-N
XLogP10.10
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane with MolForge

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Related Compounds

N-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide
CID 162606916
3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide
CID 145417707
3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308
3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
CID 145417697
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid
CID 71053670
3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 143297958
3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
CID 59729416

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane?
The IUPAC name of 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane (CID 145417716) is 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane.
What is the SMILES notation for 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane?
The canonical SMILES for 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane is CCC.CCC[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)Nc1ccc(-c2c(C)cc(C)cc2C)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane?
The InChIKey is PIYQKMYUXVGRHE-KUYQJEFXSA-N. The full InChI is InChI=1S/C38H39F3N2O5.C3H8/c1-5-6-32(26-7-9-29(10-8-26)36(46)42-20-19-33(44)45)35(28-13-17-31(18-14-28)48-38(39,40)41)37(47)43-30-15-11-27(12-16-30)34-24(3)21-23(2)22-25(34)4;1-3-2/h7-18,21-22,32,35H,5-6,19-20H2,1-4H3,(H,42,46)(H,43,47)(H,44,45);3H2,1-2H3/t32-,35?;/m0./s1.
What are the key properties of 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane?
3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane has a molecular weight of 704.83 g/mol, XLogP of 10.10, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane is sourced from PubChem (CID 145417716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).