2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid

C19H17F3N4O2S — CID 67248922

IUPAC2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(C)C(=O)O)s2)c1
InChIInChI=1S/C19H17F3N4O2S/c1-10-6-11(13-9-24-15(29-13)18(2,3)16(27)28)8-12(7-10)25-17-23-5-4-14(26-17)19(20,21)22/h4-9H,1-3H3,(H,27,28)(H,23,25,26)
InChIKeyFYNFWFHOKPMBFE-UHFFFAOYSA-N
MW422.43 g/mol
LogP5.03
Rot. Bonds5

About 2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid

2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid (PubChem CID 67248922) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid
PubChem CID67248922
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(C)C(=O)O)s2)c1
InChIInChI=1S/C19H17F3N4O2S/c1-10-6-11(13-9-24-15(29-13)18(2,3)16(27)28)8-12(7-10)25-17-23-5-4-14(26-17)19(20,21)22/h4-9H,1-3H3,(H,27,28)(H,23,25,26)
InChIKeyFYNFWFHOKPMBFE-UHFFFAOYSA-N
XLogP5.03
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid (CID 67248922) is 2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(C)C(=O)O)s2)c1.
What is the InChIKey of 2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is FYNFWFHOKPMBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-10-6-11(13-9-24-15(29-13)18(2,3)16(27)28)8-12(7-10)25-17-23-5-4-14(26-17)19(20,21)22/h4-9H,1-3H3,(H,27,28)(H,23,25,26).
What are the key properties of 2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid?
2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 422.43 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 67248922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).