(1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid

C25H27F3N4O3S — CID 67431135

About (1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid

(1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 67431135) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is (1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
• PubChem CID: 67431135
• Molecular Formula: C25H27F3N4O3S
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.18
• IUPAC Name: (1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)[C@H](C(C)C)C3)s2)c1
• InChI: InChI=1S/C25H27F3N4O3S/c1-13(2)18-11-24(35,6-4-17(18)21(33)34)22-30-12-19(36-22)15-8-14(3)9-16(10-15)31-23-29-7-5-20(32-23)25(26,27)28/h5,7-10,12-13,17-18,35H,4,6,11H2,1-3H3,(H,33,34)(H,29,31,32)/t17-,18-,24+/m0/s1
• InChIKey: DTFZQJQHZCHHAA-LLJLJFOGSA-N
• XLogP: 6.02
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?

The IUPAC name of (1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid (CID 67431135) is (1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?

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

What is the InChIKey of (1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?

The InChIKey is DTFZQJQHZCHHAA-LLJLJFOGSA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c1-13(2)18-11-24(35,6-4-17(18)21(33)34)22-30-12-19(36-22)15-8-14(3)9-16(10-15)31-23-29-7-5-20(32-23)25(26,27)28/h5,7-10,12-13,17-18,35H,4,6,11H2,1-3H3,(H,33,34)(H,29,31,32)/t17-,18-,24+/m0/s1.

What are the key properties of (1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid?

(1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 520.58 g/mol, XLogP of 6.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67431135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).