5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid

C26H23F3N4O3S — CID 144646155

About 5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid

5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid (PubChem CID 144646155) has the molecular formula C26H23F3N4O3S and a molecular weight of 528.56 g/mol. Its IUPAC name is 5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid
• PubChem CID: 144646155
• Molecular Formula: C26H23F3N4O3S
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.14
• IUPAC Name: 5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)C=CC=C4CC(C(=O)O)CCC43)s2)c1
• InChI: InChI=1S/C26H23F3N4O3S/c1-14-9-17(12-18(10-14)32-24-30-8-6-21(33-24)26(27,28)29)20-13-31-23(37-20)25(36)7-2-3-15-11-16(22(34)35)4-5-19(15)25/h2-3,6-10,12-13,16,19,36H,4-5,11H2,1H3,(H,34,35)(H,30,32,33)
• InChIKey: GXFOUILIJCVBKR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid?

The IUPAC name of 5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid (CID 144646155) is 5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid.

What is the SMILES notation for 5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid?

The canonical SMILES for 5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)C=CC=C4CC(C(=O)O)CCC43)s2)c1.

What is the InChIKey of 5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid?

The InChIKey is GXFOUILIJCVBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3S/c1-14-9-17(12-18(10-14)32-24-30-8-6-21(33-24)26(27,28)29)20-13-31-23(37-20)25(36)7-2-3-15-11-16(22(34)35)4-5-19(15)25/h2-3,6-10,12-13,16,19,36H,4-5,11H2,1H3,(H,34,35)(H,30,32,33).

What are the key properties of 5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid?

5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 528.56 g/mol, XLogP of 5.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,3,4,4a-tetrahydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 144646155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).