3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid

C27H21ClF3N3O3S — CID 10030697

IUPAC3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C27H21ClF3N3O3S/c28-21-9-11-22(12-10-21)34(15-17-1-3-19(4-2-17)25(37)32-14-13-24(35)36)26-33-23(16-38-26)18-5-7-20(8-6-18)27(29,30)31/h1-12,16H,13-15H2,(H,32,37)(H,35,36)
InChIKeyKOVJJWYJLGKJAI-UHFFFAOYSA-N
MW560.00 g/mol
LogP7.03
Rot. Bonds9

About 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 10030697) has the molecular formula C27H21ClF3N3O3S and a molecular weight of 560.00 g/mol. Its IUPAC name is 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
PubChem CID10030697
Molecular FormulaC27H21ClF3N3O3S
Molecular Weight560.00 g/mol
Exact Mass559.09
IUPAC Name3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C27H21ClF3N3O3S/c28-21-9-11-22(12-10-21)34(15-17-1-3-19(4-2-17)25(37)32-14-13-24(35)36)26-33-23(16-38-26)18-5-7-20(8-6-18)27(29,30)31/h1-12,16H,13-15H2,(H,32,37)(H,35,36)
InChIKeyKOVJJWYJLGKJAI-UHFFFAOYSA-N
XLogP7.03
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.00
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (CID 10030697) is 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is KOVJJWYJLGKJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N3O3S/c28-21-9-11-22(12-10-21)34(15-17-1-3-19(4-2-17)25(37)32-14-13-24(35)36)26-33-23(16-38-26)18-5-7-20(8-6-18)27(29,30)31/h1-12,16H,13-15H2,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 560.00 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10030697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).