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

C30H25F6N3O3S — CID 20775813

IUPAC3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C(F)(F)F)cc3C(F)(F)F)n2)c(C)c1
InChIInChI=1S/C30H25F6N3O3S/c1-17-3-9-22(18(2)13-17)24-16-43-28(38-24)39(25-10-8-21(29(31,32)33)14-23(25)30(34,35)36)15-19-4-6-20(7-5-19)27(42)37-12-11-26(40)41/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,37,42)(H,40,41)
InChIKeyQFGVGFBPEWDLHS-UHFFFAOYSA-N
MW621.60 g/mol
LogP8.01
Rot. Bonds9

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

3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20775813) has the molecular formula C30H25F6N3O3S and a molecular weight of 621.60 g/mol. Its IUPAC name is 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID20775813
Molecular FormulaC30H25F6N3O3S
Molecular Weight621.60 g/mol
Exact Mass621.15
IUPAC Name3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C(F)(F)F)cc3C(F)(F)F)n2)c(C)c1
InChIInChI=1S/C30H25F6N3O3S/c1-17-3-9-22(18(2)13-17)24-16-43-28(38-24)39(25-10-8-21(29(31,32)33)14-23(25)30(34,35)36)15-19-4-6-20(7-5-19)27(42)37-12-11-26(40)41/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,37,42)(H,40,41)
InChIKeyQFGVGFBPEWDLHS-UHFFFAOYSA-N
XLogP8.01
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.60
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid (CID 20775813) is 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid is Cc1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C(F)(F)F)cc3C(F)(F)F)n2)c(C)c1.
What is the InChIKey of 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is QFGVGFBPEWDLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N3O3S/c1-17-3-9-22(18(2)13-17)24-16-43-28(38-24)39(25-10-8-21(29(31,32)33)14-23(25)30(34,35)36)15-19-4-6-20(7-5-19)27(42)37-12-11-26(40)41/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,37,42)(H,40,41).
What are the key properties of 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 621.60 g/mol, XLogP of 8.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20775813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).