3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid

C29H26F3N3O4S — CID 20776080

IUPAC3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCOc1ccc(CN(c2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1C
InChIInChI=1S/C29H26F3N3O4S/c1-18-15-19(3-12-25(18)39-2)16-35(23-10-6-21(7-11-23)27(38)33-14-13-26(36)37)28-34-24(17-40-28)20-4-8-22(9-5-20)29(30,31)32/h3-12,15,17H,13-14,16H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyCFPNDKMVDQMTNJ-UHFFFAOYSA-N
MW569.61 g/mol
LogP6.69
Rot. Bonds10

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

3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 20776080) has the molecular formula C29H26F3N3O4S and a molecular weight of 569.61 g/mol. Its IUPAC name is 3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID20776080
Molecular FormulaC29H26F3N3O4S
Molecular Weight569.61 g/mol
Exact Mass569.16
IUPAC Name3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCOc1ccc(CN(c2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1C
InChIInChI=1S/C29H26F3N3O4S/c1-18-15-19(3-12-25(18)39-2)16-35(23-10-6-21(7-11-23)27(38)33-14-13-26(36)37)28-34-24(17-40-28)20-4-8-22(9-5-20)29(30,31)32/h3-12,15,17H,13-14,16H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyCFPNDKMVDQMTNJ-UHFFFAOYSA-N
XLogP6.69
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid (CID 20776080) is 3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid is COc1ccc(CN(c2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1C.
What is the InChIKey of 3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is CFPNDKMVDQMTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4S/c1-18-15-19(3-12-25(18)39-2)16-35(23-10-6-21(7-11-23)27(38)33-14-13-26(36)37)28-34-24(17-40-28)20-4-8-22(9-5-20)29(30,31)32/h3-12,15,17H,13-14,16H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?
3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 569.61 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20776080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).