3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid

C28H22ClF3N2O3S — CID 22496384

IUPAC3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C28H22ClF3N2O3S/c29-22-11-7-18(8-12-22)23(15-17-1-3-20(4-2-17)26(37)33-14-13-25(35)36)27-34-24(16-38-27)19-5-9-21(10-6-19)28(30,31)32/h1-12,16,23H,13-15H2,(H,33,37)(H,35,36)
InChIKeyMYFXPJIUHYQWRX-UHFFFAOYSA-N
MW559.01 g/mol
LogP7.06
Rot. Bonds9

About 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 22496384) has the molecular formula C28H22ClF3N2O3S and a molecular weight of 559.01 g/mol. Its IUPAC name is 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID22496384
Molecular FormulaC28H22ClF3N2O3S
Molecular Weight559.01 g/mol
Exact Mass558.10
IUPAC Name3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C28H22ClF3N2O3S/c29-22-11-7-18(8-12-22)23(15-17-1-3-20(4-2-17)26(37)33-14-13-25(35)36)27-34-24(16-38-27)19-5-9-21(10-6-19)28(30,31)32/h1-12,16,23H,13-15H2,(H,33,37)(H,35,36)
InChIKeyMYFXPJIUHYQWRX-UHFFFAOYSA-N
XLogP7.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.01
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid (CID 22496384) is 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is MYFXPJIUHYQWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N2O3S/c29-22-11-7-18(8-12-22)23(15-17-1-3-20(4-2-17)26(37)33-14-13-25(35)36)27-34-24(16-38-27)19-5-9-21(10-6-19)28(30,31)32/h1-12,16,23H,13-15H2,(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 559.01 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).