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

C24H19F3N4O3S — CID 67432918

IUPAC4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)c3ccc(C(=O)O)cc3)s2)c1
InChIInChI=1S/C24H19F3N4O3S/c1-13-9-15(11-17(10-13)30-22-28-8-7-19(31-22)24(25,26)27)18-12-29-21(35-18)23(2,34)16-5-3-14(4-6-16)20(32)33/h3-12,34H,1-2H3,(H,32,33)(H,28,30,31)
InChIKeyNQBPSXGCDSSTGM-UHFFFAOYSA-N
MW500.50 g/mol
LogP5.62
Rot. Bonds6

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

4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid (PubChem CID 67432918) has the molecular formula C24H19F3N4O3S and a molecular weight of 500.50 g/mol. Its IUPAC name is 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
PubChem CID67432918
Molecular FormulaC24H19F3N4O3S
Molecular Weight500.50 g/mol
Exact Mass500.11
IUPAC Name4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)c3ccc(C(=O)O)cc3)s2)c1
InChIInChI=1S/C24H19F3N4O3S/c1-13-9-15(11-17(10-13)30-22-28-8-7-19(31-22)24(25,26)27)18-12-29-21(35-18)23(2,34)16-5-3-14(4-6-16)20(32)33/h3-12,34H,1-2H3,(H,32,33)(H,28,30,31)
InChIKeyNQBPSXGCDSSTGM-UHFFFAOYSA-N
XLogP5.62
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid (CID 67432918) is 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)c3ccc(C(=O)O)cc3)s2)c1.
What is the InChIKey of 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
The InChIKey is NQBPSXGCDSSTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3S/c1-13-9-15(11-17(10-13)30-22-28-8-7-19(31-22)24(25,26)27)18-12-29-21(35-18)23(2,34)16-5-3-14(4-6-16)20(32)33/h3-12,34H,1-2H3,(H,32,33)(H,28,30,31).
What are the key properties of 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid?
4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid has a molecular weight of 500.50 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 67432918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).