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

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

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Related Compounds

CID 9985258
CID 9985258
CID 10030697
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CID 22496358
CID 22496358
CID 22496448
CID 22496448
CID 3734285
CID 3734285
CID 3722334
CID 3722334
CID 16028687
CID 16028687
CID 57404471
CID 57404471
CID 127046139
CID 127046139
CID 46224930
CID 46224930
CID 118298785
CID 118298785
CID 4270301
CID 4270301

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).