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

C28H22ClF3N2O4S — CID 22496448

IUPAC3-[[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C28H22ClF3N2O4S/c29-21-9-5-19(6-10-21)24-16-39-27(34-24)23(18-7-11-22(12-8-18)38-28(30,31)32)15-17-1-3-20(4-2-17)26(37)33-14-13-25(35)36/h1-12,16,23H,13-15H2,(H,33,37)(H,35,36)
InChIKeyDRBYFBHVRFFBIU-UHFFFAOYSA-N
MW575.01 g/mol
LogP6.94
Rot. Bonds10

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

3-[[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 22496448) has the molecular formula C28H22ClF3N2O4S and a molecular weight of 575.01 g/mol. Its IUPAC name is 3-[[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
PubChem CID22496448
Molecular FormulaC28H22ClF3N2O4S
Molecular Weight575.01 g/mol
Exact Mass574.09
IUPAC Name3-[[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C28H22ClF3N2O4S/c29-21-9-5-19(6-10-21)24-16-39-27(34-24)23(18-7-11-22(12-8-18)38-28(30,31)32)15-17-1-3-20(4-2-17)26(37)33-14-13-25(35)36/h1-12,16,23H,13-15H2,(H,33,37)(H,35,36)
InChIKeyDRBYFBHVRFFBIU-UHFFFAOYSA-N
XLogP6.94
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.01
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid (CID 22496448) is 3-[[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is DRBYFBHVRFFBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N2O4S/c29-21-9-5-19(6-10-21)24-16-39-27(34-24)23(18-7-11-22(12-8-18)38-28(30,31)32)15-17-1-3-20(4-2-17)26(37)33-14-13-25(35)36/h1-12,16,23H,13-15H2,(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 575.01 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).