3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid

C34H37F3N2O5 — CID 20742246

IUPAC3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2CCCCC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C34H37F3N2O5/c1-22(24-15-17-29(18-16-24)44-34(35,36)37)39-33(43)30(27-13-11-26(12-14-27)25-5-3-2-4-6-25)21-23-7-9-28(10-8-23)32(42)38-20-19-31(40)41/h7-18,22,25,30H,2-6,19-21H2,1H3,(H,38,42)(H,39,43)(H,40,41)
InChIKeyZFOHJKQSHKINPD-UHFFFAOYSA-N
MW610.67 g/mol
LogP7.04
Rot. Bonds12

About 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid (PubChem CID 20742246) has the molecular formula C34H37F3N2O5 and a molecular weight of 610.67 g/mol. Its IUPAC name is 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
PubChem CID20742246
Molecular FormulaC34H37F3N2O5
Molecular Weight610.67 g/mol
Exact Mass610.27
IUPAC Name3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2CCCCC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C34H37F3N2O5/c1-22(24-15-17-29(18-16-24)44-34(35,36)37)39-33(43)30(27-13-11-26(12-14-27)25-5-3-2-4-6-25)21-23-7-9-28(10-8-23)32(42)38-20-19-31(40)41/h7-18,22,25,30H,2-6,19-21H2,1H3,(H,38,42)(H,39,43)(H,40,41)
InChIKeyZFOHJKQSHKINPD-UHFFFAOYSA-N
XLogP7.04
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.67
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742243
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742131
4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid
CID 23508825
3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742322
3-[[4-[2-(4-cyclohexylphenyl)-3-(4-methylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67489002
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742141
3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742224
3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20637014
3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742281
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
CID 20742261
3-[[4-[3-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742356
3-[[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid
CID 159305423

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid (CID 20742246) is 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2CCCCC2)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid?
The InChIKey is ZFOHJKQSHKINPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N2O5/c1-22(24-15-17-29(18-16-24)44-34(35,36)37)39-33(43)30(27-13-11-26(12-14-27)25-5-3-2-4-6-25)21-23-7-9-28(10-8-23)32(42)38-20-19-31(40)41/h7-18,22,25,30H,2-6,19-21H2,1H3,(H,38,42)(H,39,43)(H,40,41).
What are the key properties of 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid has a molecular weight of 610.67 g/mol, XLogP of 7.04, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).