3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid

C36H35F3N2O4S — CID 20742264

IUPAC3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2cc(-c3ccsc3)cc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C36H35F3N2O4S/c37-36(38,39)30-19-29(28-15-17-46-22-28)20-31(21-30)41-35(45)32(26-12-10-25(11-13-26)24-4-2-1-3-5-24)18-23-6-8-27(9-7-23)34(44)40-16-14-33(42)43/h6-13,15,17,19-22,24,32H,1-5,14,16,18H2,(H,40,44)(H,41,45)(H,42,43)
InChIKeyPFSFNKLLESOWSS-UHFFFAOYSA-N
MW648.75 g/mol
LogP8.65
Rot. Bonds11

About 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid (PubChem CID 20742264) has the molecular formula C36H35F3N2O4S and a molecular weight of 648.75 g/mol. Its IUPAC name is 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid
PubChem CID20742264
Molecular FormulaC36H35F3N2O4S
Molecular Weight648.75 g/mol
Exact Mass648.23
IUPAC Name3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2cc(-c3ccsc3)cc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C36H35F3N2O4S/c37-36(38,39)30-19-29(28-15-17-46-22-28)20-31(21-30)41-35(45)32(26-12-10-25(11-13-26)24-4-2-1-3-5-24)18-23-6-8-27(9-7-23)34(44)40-16-14-33(42)43/h6-13,15,17,19-22,24,32H,1-5,14,16,18H2,(H,40,44)(H,41,45)(H,42,43)
InChIKeyPFSFNKLLESOWSS-UHFFFAOYSA-N
XLogP8.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid (CID 20742264) is 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2cc(-c3ccsc3)cc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid?
The InChIKey is PFSFNKLLESOWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N2O4S/c37-36(38,39)30-19-29(28-15-17-46-22-28)20-31(21-30)41-35(45)32(26-12-10-25(11-13-26)24-4-2-1-3-5-24)18-23-6-8-27(9-7-23)34(44)40-16-14-33(42)43/h6-13,15,17,19-22,24,32H,1-5,14,16,18H2,(H,40,44)(H,41,45)(H,42,43).
What are the key properties of 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid has a molecular weight of 648.75 g/mol, XLogP of 8.65, 11 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-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).